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Summary Geometry Related PDB entries

UKB

Summary

Name:	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid
Formula:	C22 H13 Cl F4 N2 O4
Formal charge:	0
Formula weight:	480.796 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H13ClF4N2O4/c23-16-3-1-2-15(22(25,26)27)18(16)19-14(20(33-29-19)11-6-7-28-9-11)10-32-12-4-5-13(21(30)31)17(24)8-12/h1-9,28H,10H2,(H,30,31)
InChIKey	InChI	1.03	WKGLEAWUJDYKCF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1F
SMILES	CACTVS	3.385	OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)COc4ccc(c(c4)F)C(=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)COc4ccc(c(c4)F)C(=O)O)C(F)(F)F

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