|
| Ligand ID | AAY |
| InChI | InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1 |
| InChIKey | WPVRNXUYVXQXPY-YFAYRSKXSA-N |
| SMILES | | Software | SMILES |
|---|
| 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](CC(=O)N3Cc4ccc5c(c4)ccc(c5CO)OC)O)C | | CACTVS 3.341 | CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[CH]12 | | ACDLabs 10.04 | O=C(OC1C2C(=CC(C)C1)C=CC(C)C2CCC3N(C(=O)CC(O)C3)Cc4ccc5c(c4)ccc(OC)c5CO)C(C)CC | | OpenEye OEToolkits 1.5.0 | CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)N3Cc4ccc5c(c4)ccc(c5CO)OC)O)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](O)CC(=O)N3Cc4ccc5c(CO)c(OC)ccc5c4)[C@@H]12 |
|
| Formula | C37 H49 N O6 |
| Name | 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE;
LFA703 |
| ChEMBL | |
| DrugBank | DB03932 |
| ZINC | ZINC000003993474
|
| PDB chain | 1xdd Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
