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| Ligand ID | WEP |
| InChI | InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1 |
| InChIKey | VTPSYVSGGUUAFN-GDNJTPAESA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c(cc(cn8)F)F)C)O | | OpenEye OEToolkits 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c(cc(cn8)F)F)C)O | | CACTVS 3.385 | CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCCCCCCCCCC(=O)N[CH](C(=O)N6C[CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C | | CACTVS 3.385 | CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C | | ACDLabs 12.01 | c8sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O)=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)=O)C)=O)=O)c(C)n8 |
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| Formula | C56 H67 F2 N9 O8 S2 |
| Name | N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7khh Chain C Residue 301
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