Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GD1 : Summary

Code

GD1

One-letter code

X

Molecule name

2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Synonyms

7-cyano-7-deazaguanine, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.6 2-azanyl-5-(iminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Formula

C7 H7 N5 O

Formal charge

0

Molecular weight

177.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2c(cnc2N=C(N)N1)C=[N@H]
SMILES CACTVS 3.370 NC1=Nc2[nH]cc(C=N)c2C(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1c(c2c([nH]1)N=C(NC2=O)N)C=N
Canonical SMILES CACTVS 3.370 NC1=Nc2[nH]cc(C=N)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C\c1c[nH]c2c1C(=O)NC(=N2)N

IUPAC InChI

InChI=1S/C7H7N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h1-2,8H,(H4,9,10,11,12,13)/b8-1-

IUPAC InChI key

BETPBINTBSWYLZ-QPIMQUGISA-N
GD1

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-25

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned