Chemical Components in the PDB

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OD2 : Summary

Code

OD2

One-letter code

X

Molecule name

2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid

Formula

C15 H12 N2 O2 S3

Formal charge

0

Molecular weight

348.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2
SMILES OpenEye OEToolkits 2.0.7 CSc1ccc(cc1)c2cc3c(s2)c(ncn3)SCC(=O)O
Canonical SMILES CACTVS 3.385 CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CSc1ccc(cc1)c2cc3c(s2)c(ncn3)SCC(=O)O

IUPAC InChI

InChI=1S/C15H12N2O2S3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)

IUPAC InChI key

KJCQGDBVLKOAHP-UHFFFAOYSA-N
OD2

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-27

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned