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Summary Geometry Related PDB entries

A1IQJ

Summary

Name:	4-[5-chloranyl-1-[[2-chloranyl-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3-phenylmethoxy-benzoic acid
Formula:	C29 H19 Cl2 F3 N2 O3
Formal charge:	0
Formula weight:	571.374 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[5-chloranyl-1-[[2-chloranyl-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-3-phenylmethoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H19Cl2F3N2O3/c30-19-10-12-25-21(14-19)27(35-36(25)15-22-23(29(32,33)34)7-4-8-24(22)31)20-11-9-18(28(37)38)13-26(20)39-16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,37,38)
InChIKey	InChI	1.06	ZTLYNNOYNSOQHJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(Cc4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES	CACTVS	3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(Cc4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)Cc5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)Cc5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

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