Chemical Components in the PDB

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4WF : Summary

Code

4WF

One-letter code

X

Molecule name

5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-1-benzyl-6-hydroxypyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.9.2 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione

Formula

C11 H11 N3 O3

Formal charge

0

Molecular weight

233.223 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(=C(O)N(C(=O)N1)Cc2ccccc2)N
SMILES CACTVS 3.385 NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O
Canonical SMILES CACTVS 3.385 NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O

IUPAC InChI

InChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17)

IUPAC InChI key

HTIBHRPLOZXHDY-UHFFFAOYSA-N
4WF

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-27

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned