Chemical Components in the PDB

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0XG : Summary

Code

0XG

One-letter code

X

Molecule name

5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[2-[[4-(dimethylcarbamoyl)phenyl]amino]-4-methoxy-pyrimidin-5-yl]thiophene-3-carboxylic acid

Formula

C19 H18 N4 O4 S

Formal charge

0

Molecular weight

398.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(C)C)c1ccc(cc1)Nc2ncc(c(OC)n2)c3scc(C(=O)O)c3
SMILES CACTVS 3.370 COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O
Canonical SMILES CACTVS 3.370 COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O

IUPAC InChI

InChI=1S/C19H18N4O4S/c1-23(2)17(24)11-4-6-13(7-5-11)21-19-20-9-14(16(22-19)27-3)15-8-12(10-28-15)18(25)26/h4-10H,1-3H3,(H,25,26)(H,20,21,22)

IUPAC InChI key

HXQTUKJNZNLOBD-UHFFFAOYSA-N
0XG

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-27

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned