{"atc_classifications":[],"availability_type":-1,"biotherapeutic":{"biocomponents":[],"description":null,"helm_notation":"PEPTIDE1{[ac].K.R.F.Y.V.V.M.W.K.K.[am]}$$$$","molecule_chembl_id":"CHEMBL3891508"},"black_box_warning":0,"chemical_probe":0,"chirality":-1,"cross_references":[],"dosed_ingredient":false,"first_approval":null,"first_in_class":-1,"helm_notation":"PEPTIDE1{[ac].K.R.F.Y.V.V.M.W.K.K.[am]}$$$$","inorganic_flag":-1,"max_phase":null,"molecule_chembl_id":"CHEMBL3891508","molecule_hierarchy":{"active_chembl_id":"CHEMBL3891508","molecule_chembl_id":"CHEMBL3891508","parent_chembl_id":"CHEMBL3891508"},"molecule_properties":{"alogp":null,"aromatic_rings":null,"full_molformula":"C70H108N18O12S","full_mwt":"1425.82","hba":null,"hbd":null,"heavy_atoms":null,"mw_freebase":"1425.82","np_likeness_score":null,"num_ro5_violations":null,"psa":null,"qed_weighted":null,"ro3_pass":null,"rtb":null},"molecule_structures":{"canonical_smiles":"CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O","molfile":"\n     RDKit          2D\n\n101104  0  0  0  0  0  0  0  0999 V2000\n    1.9933  -15.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7036  -14.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4149  -15.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4149  -15.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7036  -13.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4155  -13.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4155  -12.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1276  -12.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1276  -11.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2531  -17.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2531  -18.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5410  -18.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9630  -18.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1259  -14.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8372  -15.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5434  -13.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5434  -14.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8372  -15.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5432  -16.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5432  -17.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2553  -15.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9653  -14.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6774  -15.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6774  -15.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9653  -13.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6789  -12.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6774  -13.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3864  -13.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1038  -13.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1045  -12.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3921  -12.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3832  -14.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0953  -15.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8052  -13.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8052  -14.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0953  -15.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8037  -17.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8052  -16.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5176  -15.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2301  -16.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2291  -17.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5162  -17.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9402  -17.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5173  -15.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2272  -14.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9352  -15.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9352  -15.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2272  -13.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9352  -13.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5173  -13.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6452  -14.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3573  -15.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0672  -13.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0672  -14.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3573  -15.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0672  -16.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6451  -16.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7752  -15.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4851  -14.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.1972  -15.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.1972  -15.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4851  -13.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.1972  -13.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.1972  -12.5767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9094  -12.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9071  -14.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   17.6193  -15.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.3292  -13.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   18.3292  -14.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.6193  -15.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.0780  -15.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.3292  -16.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.6278  -16.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   18.4104  -17.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.2145  -17.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.4676  -18.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.9166  -18.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1126  -18.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.8595  -17.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.0372  -15.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   19.7471  -14.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.4592  -15.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   20.4592  -15.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.7471  -13.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.4592  -13.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.4592  -12.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.1713  -12.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.1713  -11.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   21.1691  -14.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8812  -15.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5870  -13.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5870  -14.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8812  -15.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5870  -16.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5870  -17.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.2969  -17.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.2969  -18.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   23.2991  -15.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2868  -14.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5778  -15.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2894  -13.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  4 14  1  0\n 17 21  1  0\n 24 32  1  0\n 35 44  1  0\n 47 51  1  0\n 54 58  1  0\n 61 66  1  0\n 69 80  1  0\n 83 89  1  0\n 92 98  1  0\n  1  2  1  0\n  2  4  1  0\n  4  3  2  0\n  2  5  1  1\n  5  6  1  0\n  6  7  1  0\n  7  8  1  0\n  8  9  1  0\n 10 11  1  0\n 11 12  1  0\n 11 13  2  0\n 14 15  1  0\n 15 17  1  0\n 17 16  2  0\n 15 18  1  6\n 18 19  1  0\n 19 20  1  0\n 20 10  1  0\n 21 22  1  0\n 22 24  1  0\n 24 23  2  0\n 22 25  1  1\n 25 27  1  0\n 26 27  2  0\n 27 28  1  0\n 28 29  2  0\n 29 30  1  0\n 30 31  2  0\n 31 26  1  0\n 32 33  1  0\n 33 35  1  0\n 35 34  2  0\n 33 36  1  6\n 36 38  1  0\n 37 38  2  0\n 38 39  1  0\n 39 40  2  0\n 40 41  1  0\n 41 42  2  0\n 42 37  1  0\n 41 43  1  0\n 44 45  1  0\n 45 47  1  0\n 47 46  2  0\n 45 48  1  1\n 48 49  1  0\n 48 50  1  0\n 51 52  1  0\n 52 54  1  0\n 54 53  2  0\n 52 55  1  6\n 55 56  1  0\n 55 57  1  0\n 58 59  1  0\n 59 61  1  0\n 61 60  2  0\n 59 62  1  1\n 62 63  1  0\n 63 64  1  0\n 64 65  1  0\n 66 67  1  0\n 67 69  1  0\n 69 68  2  0\n 67 70  1  6\n 70 72  1  0\n 71 72  2  0\n 72 74  1  0\n 73 71  1  0\n 75 73  1  0\n 74 75  2  0\n 75 76  1  0\n 76 77  2  0\n 77 78  1  0\n 78 79  2  0\n 79 74  1  0\n 80 81  1  0\n 81 83  1  0\n 83 82  2  0\n 81 84  1  1\n 84 85  1  0\n 85 86  1  0\n 86 87  1  0\n 87 88  1  0\n 89 90  1  0\n 90 92  1  0\n 92 91  2  0\n 90 93  1  6\n 93 94  1  0\n 94 95  1  0\n 95 96  1  0\n 96 97  1  0\n  1 99  1  0\n 99100  1  0\n 99101  2  0\nM  END\n> <chembl_id>\nCHEMBL3891508\n\n> <chembl_pref_name>\nNone","standard_inchi":"InChI=1S/C70H108N18O12S/c1-41(2)58(68(99)83-54(31-36-101-6)64(95)86-57(39-46-40-78-49-22-11-10-21-48(46)49)66(97)82-52(25-14-17-34-73)62(93)80-50(60(74)91)23-12-15-32-71)88-69(100)59(42(3)4)87-67(98)56(38-45-27-29-47(90)30-28-45)85-65(96)55(37-44-19-8-7-9-20-44)84-63(94)53(26-18-35-77-70(75)76)81-61(92)51(79-43(5)89)24-13-16-33-72/h7-11,19-22,27-30,40-42,50-59,78,90H,12-18,23-26,31-39,71-73H2,1-6H3,(H2,74,91)(H,79,89)(H,80,93)(H,81,92)(H,82,97)(H,83,99)(H,84,94)(H,85,96)(H,86,95)(H,87,98)(H,88,100)(H4,75,76,77)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1","standard_inchi_key":"YSBLDQMUSOQJJY-PVGXKDMPSA-N"},"molecule_synonyms":[],"molecule_type":"Protein","natural_product":0,"oral":false,"orphan":-1,"parenteral":false,"polymer_flag":0,"pref_name":null,"prodrug":-1,"structure_type":"BOTH","therapeutic_flag":false,"topical":false,"usan_stem":null,"usan_stem_definition":null,"usan_substem":null,"usan_year":null,"veterinary":-1,"withdrawn_flag":false}
