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Summary Geometry Related PDB entries

A1IRG

Summary

Name:	3-(1,3-benzodioxol-4-ylmethoxy)-4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]benzoic acid
Formula:	C30 H17 Cl2 F3 N2 O6
Formal charge:	0
Formula weight:	629.367 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H17Cl2F3N2O6/c31-17-8-10-22-19(12-17)26(36-37(22)28(38)25-20(30(33,34)35)4-2-5-21(25)32)18-9-7-15(29(39)40)11-24(18)41-13-16-3-1-6-23-27(16)43-14-42-23/h1-12H,13-14H2,(H,39,40)
InChIKey	InChI	1.06	TYVMOSTVNXQUSK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(c(OCc2cccc3OCOc23)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46
SMILES	CACTVS	3.385	OC(=O)c1ccc(c(OCc2cccc3OCOc23)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1)OCO2)COc3cc(ccc3c4c5cc(ccc5n(n4)C(=O)c6c(cccc6Cl)C(F)(F)F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1)OCO2)COc3cc(ccc3c4c5cc(ccc5n(n4)C(=O)c6c(cccc6Cl)C(F)(F)F)Cl)C(=O)O

250359

PDB entries from 2026-03-11

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