Chemical Components in the PDB

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CQZ : Summary

Code

CQZ

One-letter code

X

Molecule name

2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid

Formula

C9 H12 N2 O3

Formal charge

0

Molecular weight

196.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCCNc1cc(ccn1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cnc(cc1C(=O)O)NCCCO
Canonical SMILES CACTVS 3.385 OCCCNc1cc(ccn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc(cc1C(=O)O)NCCCO

IUPAC InChI

InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)

IUPAC InChI key

FWYOTGNTHMHGFK-UHFFFAOYSA-N
CQZ

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-03

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned