1NJ
Summary
| Name: | 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid |
| Formula: | C28 H31 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 533.576 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxidanyl-butan-2-yl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3 |
| InChI | InChI | 1.03 | InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | KPACBFJTZSMBKD-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.370 | COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\c1ccc(cc1)NC(=O)c2c(ccc(n2)OC)c3ccc(cc3C(=O)O)C(=O)N[C@H](CO)C(C)(C)C)/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(=N)N)OC |
