Chemical Components in the PDB

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Q44 : Summary

Code

Q44

One-letter code

X

Molecule name

N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(6-oxidanylidene-3,9-dihydropurin-2-yl)ethanamide

Formula

C7 H7 N5 O2

Formal charge

0

Molecular weight

193.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(N=C(NC(C)=O)Nc2c1ncn2)=O
SMILES CACTVS 3.385 CC(=O)NC1=NC(=O)c2nc[nH]c2N1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=NC(=O)c2c([nH]cn2)N1
Canonical SMILES CACTVS 3.385 CC(=O)NC1=NC(=O)c2nc[nH]c2N1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=NC(=O)c2c([nH]cn2)N1

IUPAC InChI

InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)

IUPAC InChI key

MXSMRDDXWJSGMC-UHFFFAOYSA-N
Q44

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-19

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned