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Summary Geometry Related PDB entries

A1IQF

Summary

Name:	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(2-phenylethoxy)benzoic acid
Formula:	C30 H19 Cl2 F3 N2 O4
Formal charge:	0
Formula weight:	599.384 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H19Cl2F3N2O4/c31-19-10-12-24-21(16-19)27(36-37(24)28(38)26-22(30(33,34)35)7-4-8-23(26)32)20-11-9-18(29(39)40)15-25(20)41-14-13-17-5-2-1-3-6-17/h1-12,15-16H,13-14H2,(H,39,40)
InChIKey	InChI	1.06	KHGMDCDDFDJGPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(c(OCCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES	CACTVS	3.385	OC(=O)c1ccc(c(OCCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCOc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCOc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

250835

PDB entries from 2026-03-18

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