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Summary Geometry Related PDB entries

A1I6O

Summary

Name:	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(ethylcarbamoyl)phenyl]methoxy]benzoic acid
Formula:	C32 H22 Cl2 F3 N3 O5
Formal charge:	0
Formula weight:	656.435 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-(ethylcarbamoyl)phenyl]methoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H22Cl2F3N3O5/c1-2-38-29(41)18-6-3-5-17(13-18)16-45-26-14-19(31(43)44)9-11-21(26)28-22-15-20(33)10-12-25(22)40(39-28)30(42)27-23(32(35,36)37)7-4-8-24(27)34/h3-15H,2,16H2,1H3,(H,38,41)(H,43,44)
InChIKey	InChI	1.06	UWUDYRVBNNJQAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1
SMILES	CACTVS	3.385	CCNC(=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	CCNC(=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	CCNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

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