1T6
Summary
| Name: | 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid |
| Formula: | C31 H28 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 504.579 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C |
| InChI | InChI | 1.03 | InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | DPAVVGLNAXECAW-JTSJOTPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5 |
| SMILES | CACTVS | 3.385 | C[C]1(C[CH](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(CC(Nc2c1cc(cc2)C(=N)N)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)c5ccccc5 |
