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Summary Geometry Related PDB entries

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Summary

Name:	4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
Formula:	C21 H11 Cl2 F N2 O3
Formal charge:	0
Formula weight:	429.228 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
OpenEye OEToolkits	2.0.7	4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl
InChI	InChI	1.06	InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)
InChIKey	InChI	1.06	NEZILFWWNWEUMD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O

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