90T
Summary
Name: | (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid |
Formula: | C23 H21 Cl N4 O4 S |
Formal charge: | 0 |
Formula weight: | 484.955 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C23H21ClN4O4S/c1-13-4-2-7-17(24)19(13)27-20(29)18-11-25-23(33-18)26-16-6-3-5-14(10-16)21(30)28-9-8-15(12-28)22(31)32/h2-7,10-11,15H,8-9,12H2,1H3,(H,25,26)(H,27,29)(H,31,32)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | RQFQWAHQNYFCJN-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(O)=O)nc2 |
SMILES | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[CH](C4)C(O)=O)nc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(=O)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CCC(C4)C(=O)O)Cl |