Chemical Components in the PDB

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NKH : Summary

Code

NKH

One-letter code

X

Molecule name

N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-chloro-2,5-dimethoxyphenyl)quinoline-8-carboxamide
OpenEye OEToolkits 1.9.2 N-(4-chloranyl-2,5-dimethoxy-phenyl)quinoline-8-carboxamide

Formula

C18 H15 Cl N2 O3

Formal charge

0

Molecular weight

342.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(OC)cc(c(OC)c1)NC(=O)c2cccc3cccnc23
SMILES CACTVS 3.385 COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl
SMILES OpenEye OEToolkits 1.9.2 COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3
Canonical SMILES CACTVS 3.385 COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3

IUPAC InChI

InChI=1S/C18H15ClN2O3/c1-23-15-10-14(16(24-2)9-13(15)19)21-18(22)12-7-3-5-11-6-4-8-20-17(11)12/h3-10H,1-2H3,(H,21,22)

IUPAC InChI key

ZOLFBMDMHYBSQF-UHFFFAOYSA-N
NKH

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned