Chemical Components in the PDB

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NQH : Summary

Code

NQH

One-letter code

X

Molecule name

2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile

Formula

C10 H10 Cl N3

Formal charge

0

Molecular weight

207.659 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1nccc(NCC2CC2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1cnc(c(c1NCC2CC2)C#N)Cl
Canonical SMILES CACTVS 3.385 Clc1nccc(NCC2CC2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnc(c(c1NCC2CC2)C#N)Cl

IUPAC InChI

InChI=1S/C10H10ClN3/c11-10-8(5-12)9(3-4-13-10)14-6-7-1-2-7/h3-4,7H,1-2,6H2,(H,13,14)

IUPAC InChI key

NLBNRXHKCJFZBY-UHFFFAOYSA-N
NQH

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-11

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned