Chemical Components in the PDB

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M9K : Summary

Code

M9K

One-letter code

X

Molecule name

2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid

Formula

C11 H9 Cl N2 O2 S2

Formal charge

0

Molecular weight

300.784 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3
Canonical SMILES CACTVS 3.385 OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3

IUPAC InChI

InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)

IUPAC InChI key

LJYRIWUQISYYHA-UHFFFAOYSA-N
M9K

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-09

Last modified at

2019-12-27

Status

Released

Obsoleted

Not Assigned