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| Ligand ID | AB8 |
| InChI | InChI=1S/C34H48N2O7/c1-7-21(3)33(39)43-30-15-20(2)14-24-10-8-22(4)27(32(24)30)12-11-26-17-25(18-31(38)35-5)36(34(40)42-26)19-23-9-13-28(37)29(16-23)41-6/h8-10,13-14,16,20-22,25-27,30,32,37H,7,11-12,15,17-19H2,1-6H3,(H,35,38)/t20-,21-,22-,25+,26+,27-,30-,32-/m0/s1 |
| InChIKey | XGCZRGJUCNQVCO-XFAJEYMZSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=C(OC1C4C(=CC(C)C1)C=CC(C4CCC2OC(=O)N(C(C2)CC(=O)NC)Cc3ccc(O)c(OC)c3)C)C(C)CC | | OpenEye OEToolkits 1.5.0 | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@@H](N(C(=O)O3)Cc4ccc(c(c4)OC)O)CC(=O)NC)C | | CACTVS 3.341 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@@H]12 | | CACTVS 3.341 | CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH]3C[CH](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[CH]12 | | OpenEye OEToolkits 1.5.0 | CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(N(C(=O)O3)Cc4ccc(c(c4)OC)O)CC(=O)NC)C |
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| Formula | C34 H48 N2 O7 |
| Name | (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3 ,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE;
LFA878;
(S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}- 3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER |
| ChEMBL | CHEMBL82235 |
| DrugBank | |
| ZINC | ZINC000003993473
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| PDB chain | 1xdg Chain B Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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