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Summary Geometry Related PDB entries

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Summary

Name:	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
Formula:	C21 H13 Cl F3 N3 O4
Formal charge:	0
Formula weight:	463.794 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}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H13ClF3N3O4/c22-16-3-1-2-15(21(23,24)25)17(16)18-14(19(32-28-18)12-8-26-27-9-12)10-31-13-6-4-11(5-7-13)20(29)30/h1-9H,10H2,(H,26,27)(H,29,30)
InChIKey	InChI	1.03	OPIGXBQPAXXYLU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]nc4)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]nc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)c2c(c(on2)c3c[nH]nc3)COc4ccc(cc4)C(=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)Cl)c2c(c(on2)c3c[nH]nc3)COc4ccc(cc4)C(=O)O)C(F)(F)F

222415

数据于2024-07-10公开中

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