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| Ligand ID | OMS |
| InChI | InChI=1S/C38H50N6O9S/c1-23-32(40-29-19-25(51-4)13-14-27(29)39-23)52-26-20-30-31(45)42-38(34(47)43-54(49,50)37(3)17-18-37)21-24(38)11-8-6-5-7-9-12-28(33(46)44(30)22-26)41-35(48)53-36(2)15-10-16-36/h8,11,13-14,19,24,26,28,30H,5-7,9-10,12,15-18,20-22H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b11-8-/t24-,26-,28+,30+,38-/m1/s1 |
| InChIKey | PDBMENIRROXLPP-AJUMDJHNSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CCC7)nc2c1 | | CACTVS 3.385 | COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7(C)CCC7)nc2c1 | | OpenEye OEToolkits 2.0.7 | Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6(CCC6)C)C(=O)NS(=O)(=O)C7(CC7)C | | OpenEye OEToolkits 2.0.7 | Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6(CCC6)C)C(=O)NS(=O)(=O)C7(CC7)C | | ACDLabs 12.01 | C1(C(CCCCCC=CC6C(NC(C2N1CC(C2)Oc4nc3c(ccc(c3)OC)nc4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6)NC(=O)OC7(C)CCC7)=O |
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| Formula | C38 H50 N6 O9 S |
| Name | 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate;
P4-2 (NR02-61) |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7mm2 Chain A Residue 1201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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