Chemical Components in the PDB

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FDR : Summary

Code

FDR

One-letter code

X

Molecule name

2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Formula

C10 H10 N2 O S

Formal charge

0

Molecular weight

206.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2c3c(sc2N=C(N1)C)CCC3
SMILES CACTVS 3.370 CC1=Nc2sc3CCCc3c2C(=O)N1
SMILES OpenEye OEToolkits 1.7.2 CC1=Nc2c(c3c(s2)CCC3)C(=O)N1
Canonical SMILES CACTVS 3.370 CC1=Nc2sc3CCCc3c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.2 CC1=Nc2c(c3c(s2)CCC3)C(=O)N1

IUPAC InChI

InChI=1S/C10H10N2OS/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13)

IUPAC InChI key

SSAMSKJKRMKXFV-UHFFFAOYSA-N
FDR

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-29

Last modified at

2011-07-15

Status

Released

Obsoleted

Not Assigned