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Summary Geometry Related PDB entries

A1IQ7

Summary

Name:	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(1~{R})-1-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-[(1~{R})-1-phenylethoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H19Cl2F3N2O4/c1-16(17-6-3-2-4-7-17)41-25-14-18(29(39)40)10-12-20(25)27-21-15-19(31)11-13-24(21)37(36-27)28(38)26-22(30(33,34)35)8-5-9-23(26)32/h2-16H,1H3,(H,39,40)/t16-/m0/s1
InChIKey	InChI	1.06	MMQNBCOBPVMARV-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1cc(ccc1c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24)C(O)=O)c5ccccc5
SMILES	CACTVS	3.385	C[CH](Oc1cc(ccc1c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24)C(O)=O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)Oc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)Oc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

250835

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