Chemical Components in the PDB

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PQ0 : Summary

Code

PQ0

One-letter code

X

Molecule name

2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE

Synonyms

7-DEAZA-7-CYANO-GUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.5.0 2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile

Formula

C7 H5 N5 O

Formal charge

0

Molecular weight

175.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1cnc2N=C(NC(=O)c12)N
SMILES CACTVS 3.341 NC1=Nc2[nH]cc(C#N)c2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)C#N
Canonical SMILES CACTVS 3.341 NC1=Nc2[nH]cc(C#N)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)C#N

IUPAC InChI

InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)

IUPAC InChI key

FMKSMYDYKXQYRV-UHFFFAOYSA-N
PQ0

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned