90T

(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid

Created: 2017-03-31
Last modified:  2017-06-07

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count57
Aromatic Bond Count17
2D diagram of 90T
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid
FormulaC23 H21 Cl N4 O4 S
Molecular Weight484.955
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[CH](C4)C(O)=O)nc2
SMILESOpenEye OEToolkits2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CCC(C4)C(=O)O)Cl
Canonical SMILESCACTVS3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(O)=O)nc2
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N4CC[C@@H](C4)C(=O)O)Cl
InChIInChI1.03 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
InChIKeyInChI1.03 RQFQWAHQNYFCJN-HNNXBMFYSA-N

Related Resource References

Resource NameReference
PubChem 127053589