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Summary Geometry Related PDB entries

735

Summary

Name:	2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID
Formula:	C23 H21 F3 N2 O4 S
Formal charge:	0
Formula weight:	478.484 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid
OpenEye OEToolkits	1.5.0	2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]methyl]phenoxy]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3ccc(cc3)C(F)(F)F)(C)C
SMILES_CANONICAL	CACTVS	3.341	Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.341	Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
InChIKey	InChI	1.03	ILUPZUOBHCUBKB-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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