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Summary Geometry Related PDB entries

A1IPT

Summary

Name:	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(methylcarbamoyl)phenyl]methoxy]benzoic acid
Formula:	C31 H20 Cl2 F3 N3 O5
Formal charge:	0
Formula weight:	642.409 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-[[3-(methylcarbamoyl)phenyl]methoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H20Cl2F3N3O5/c1-37-28(40)17-5-2-4-16(12-17)15-44-25-13-18(30(42)43)8-10-20(25)27-21-14-19(32)9-11-24(21)39(38-27)29(41)26-22(31(34,35)36)6-3-7-23(26)33/h2-14H,15H2,1H3,(H,37,40)(H,42,43)
InChIKey	InChI	1.06	VBRQXIPDXSTPRY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1
SMILES	CACTVS	3.385	CNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

250359

PDB entries from 2026-03-11

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