YOJ
Summary
| Name: | 5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid |
| Formula: | C33 H25 F2 N7 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 733.721 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[3-[4-[(4-carboxy-1~{H}-1,2,3-triazol-5-yl)oxy]phenyl]-4-fluoranyl-phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoranyl-4-sulfamoyl-phenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn(c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H25F2N7O7S2/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)49-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-50-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41) |
| InChIKey | InChI | 1.03 | OLGHHCBVTKMRAO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N)Oc7c(nn[nH]7)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N)Oc7c(nn[nH]7)C(=O)O |
