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| Ligand ID | A1AD4 |
| InChI | InChI=1S/C35H37N3O13/c1-17-34(44)36(4)33(21-12-18(38(45)46)13-26(49-7)32(21)50-16-29(42)43)37(17)27(39)14-19-24(47-5)10-8-22-30(19)51-31-20(15-28(40)41)25(48-6)11-9-23(31)35(22,2)3/h8-13,17,33H,14-16H2,1-7H3,(H,40,41)(H,42,43)/t17-,33+/m0/s1 |
| InChIKey | PGHDTEOXCASCRK-UGAOPGRHSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COc1ccc2c(Oc3c(CC(=O)N4[CH](C)C(=O)N(C)[CH]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)=O | | OpenEye OEToolkits 2.0.7 | C[C@H]1C(=O)N([C@H](N1C(=O)Cc2c(ccc3c2Oc4c(ccc(c4CC(=O)O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=O)O)OC)[N+](=O)[O-])C | | CACTVS 3.385 | COc1ccc2c(Oc3c(CC(=O)N4[C@@H](C)C(=O)N(C)[C@H]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)=O | | OpenEye OEToolkits 2.0.7 | CC1C(=O)N(C(N1C(=O)Cc2c(ccc3c2Oc4c(ccc(c4CC(=O)O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=O)O)OC)[N+](=O)[O-])C | | ACDLabs 12.01 | [O-][N+](=O)c1cc(c(OCC(=O)O)c(OC)c1)C1N(C)C(=O)C(C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C |
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| Formula | C35 H37 N3 O13 |
| Name | [5-(2-{(2R,5S)-2-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-3,5-dimethyl-4-oxoimidazolidin-1-yl}-2-oxoethyl)-3,6-dimethoxy-9,9-dimethyl-9H-xanthen-4-yl]acetic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8vw5 Chain B Residue 401
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