Chemical Components in the PDB

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85H : Summary

Code

85H

One-letter code

X

Molecule name

1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

Systematic names

ProgramVersionName
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

Formula

C31 H23 Cl6 N2 O

Formal charge

1

Molecular weight

652.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[CH](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(c2ccc(cc2)Cl)[n+]3ccn(c3)CC(c4ccc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[C@H](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(c2ccc(cc2)Cl)[n+]3ccn(c3)C[C@@H](c4ccc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl

IUPAC InChI

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

IUPAC InChI key

CTKNMSVWMRRCPW-PMERELPUSA-N
85H

wwPDB Information

Atom count

63 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-01

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned