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| Ligand ID | ZJM |
| InChI | InChI=1S/C38H49FN6O9S/c1-22-33(41-29-18-24(52-3)14-15-27(29)40-22)53-25-19-30-32(46)43-38(35(48)44-55(50,51)37(2)16-17-37)20-23(38)10-7-5-4-6-8-12-28(34(47)45(30)21-25)42-36(49)54-31-13-9-11-26(31)39/h7,10,14-15,18,23,25-26,28,30-31H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b10-7-/t23-,25-,26-,28+,30+,31-,38-/m1/s1 |
| InChIKey | TURVLKLYHQZYDB-LRIBJDGDSA-N |
| SMILES | | Software | SMILES |
|---|
| 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)O[C@@H]7CCC[C@H]7F)nc2c1 | | 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)O[CH]7CCC[CH]7F)nc2c1 | | ACDLabs 12.01 | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CCCC3F)CCCCCC=CC2C1 | | 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)O[C@@H]6CCC[C@H]6F)C(=O)NS(=O)(=O)C7(CC7)C | | OpenEye OEToolkits 2.0.7 | Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CCCC6F)C(=O)NS(=O)(=O)C7(CC7)C |
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| Formula | C38 H49 F N6 O9 S |
| Name | (1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7mm8 Chain A Residue 1202
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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