Chemical Components in the PDB

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FIG : Summary

Code

FIG

One-letter code

X

Molecule name

6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid
OpenEye OEToolkits 1.7.6 6-oxidanylidene-2-phenacylsulfanyl-1H-pyrimidine-5-carboxylic acid

Formula

C13 H10 N2 O4 S

Formal charge

0

Molecular weight

290.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(SC1=NC=C(C(O)=O)C(N1)=O)C(=O)c2ccccc2
SMILES CACTVS 3.385 OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)CSC2=NC=C(C(=O)N2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)CSC2=NC=C(C(=O)N2)C(=O)O

IUPAC InChI

InChI=1S/C13H10N2O4S/c16-10(8-4-2-1-3-5-8)7-20-13-14-6-9(12(18)19)11(17)15-13/h1-6H,7H2,(H,18,19)(H,14,15,17)

IUPAC InChI key

NAHGGWKCMVAKPT-UHFFFAOYSA-N
FIG

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-17

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned