1GE
Summary
| Name: | 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid |
| Formula: | C31 H27 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 505.564 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-4-methoxy-5-oxidanyl-phenyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)c2cc(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4ccccc4CC56 |
| InChI | InChI | 1.03 | InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | UZOHOGNUODEPEP-USOMCTOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc([C@@H]2Nc3ccc(cc3[C@@H]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O |
| SMILES | CACTVS | 3.370 | COc1cc([CH]2Nc3ccc(cc3[CH]4[CH]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\c1ccc2c(c1)[C@H]3c4ccccc4C[C@H]3[C@@H](N2)c5cc(c(cc5c6ccc(cc6)C(=O)O)O)OC)/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(c(cc1O)c2ccc(cc2)C(=O)O)C3C4Cc5ccccc5C4c6cc(ccc6N3)C(=N)N |
