D1Q
Summary
| Name: | 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid |
| Formula: | C26 H27 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 527.035 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid |
| OpenEye OEToolkits | 1.7.2 | 4-[3-[(4-chlorophenyl)amino]-3-oxidanylidene-propyl]-3-[[(5R)-5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s3)CN(CC4)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35) |
| InChIKey | InChI | 1.03 | FQNIFNHOEQFSHE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(Cl)cc4)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(Cl)cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)[N@@]1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)N1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1 |
