Chemical Components in the PDB

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7KY : Summary

Code

7KY

One-letter code

X

Molecule name

methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
OpenEye OEToolkits 2.0.6 methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloranyl-4,6-bis(oxidanyl)benzoate

Formula

C20 H18 Br Cl N2 O4

Formal charge

0

Molecular weight

465.725 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl
SMILES CACTVS 3.385 COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O
Canonical SMILES CACTVS 3.385 COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O

IUPAC InChI

InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3

IUPAC InChI key

FHDUIAYTJZAXNW-UHFFFAOYSA-N
7KY

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-07

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned