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Summary Geometry Related PDB entries

85H

Summary

Name:	1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
Formula:	C31 H23 Cl6 N2 O
Formal charge:	1
Formula weight:	652.245 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1/t30-/m0/s1
InChIKey	InChI	1.06	CTKNMSVWMRRCPW-PMERELPUSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[C@H](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3
SMILES	CACTVS	3.385	Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[CH](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(c2ccc(cc2)Cl)[n+]3ccn(c3)C[C@@H](c4ccc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(c2ccc(cc2)Cl)[n+]3ccn(c3)CC(c4ccc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl

221051

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