Chemical Components in the PDB

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PRF : Summary

Code

PRF

One-letter code

X

Molecule name

7-DEAZA-7-AMINOMETHYL-GUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.0 2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one

Formula

C7 H9 N5 O

Formal charge

0

Molecular weight

179.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(cnc2N=C(N1)N)CN
SMILES CACTVS 3.341 NCc1c[nH]c2N=C(N)NC(=O)c12
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)CN
Canonical SMILES CACTVS 3.341 NCc1c[nH]c2N=C(N)NC(=O)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)CN

IUPAC InChI

InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)

IUPAC InChI key

MEYMBLGOKYDGLZ-UHFFFAOYSA-N
PRF

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned