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Summary Geometry Related PDB entries

U95

Summary

Name:	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
Formula:	C22 H14 Cl F3 N2 O4
Formal charge:	0
Formula weight:	462.806 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-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H14ClF3N2O4/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(32-28-19)17-5-2-10-27-17)11-31-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)
InChIKey	InChI	1.03	RSKUYRRDRPIYIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4[nH]ccc4)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4[nH]ccc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)c2c(c(on2)c3ccc[nH]3)COc4ccc(cc4)C(=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)c2c(c(on2)c3ccc[nH]3)COc4ccc(cc4)C(=O)O)C(F)(F)F

223790

數據於2024-08-14公開中

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