Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FDB : Summary

Code

FDB

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C7 H8 N4 O

Formal charge

0

Molecular weight

164.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2c(cnc2N=C(N)N1)C
SMILES CACTVS 3.385 Cc1c[nH]c2N=C(N)NC(=O)c12
SMILES OpenEye OEToolkits 1.7.6 Cc1c[nH]c2c1C(=O)NC(=N2)N
Canonical SMILES CACTVS 3.385 Cc1c[nH]c2N=C(N)NC(=O)c12
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c[nH]c2c1C(=O)NC(=N2)N

IUPAC InChI

InChI=1S/C7H8N4O/c1-3-2-9-5-4(3)6(12)11-7(8)10-5/h2H,1H3,(H4,8,9,10,11,12)

IUPAC InChI key

AYVRAXSWHNOEEQ-UHFFFAOYSA-N
FDB

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-15

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned