Chemical Components in the PDB

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KBQ : Summary

Code

KBQ

One-letter code

X

Molecule name

2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

Formula

C6 H5 N3 O S

Formal charge

0

Molecular weight

167.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=S)Nc2[nH]ccc12
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1C(=O)NC(=S)N2
Canonical SMILES CACTVS 3.385 O=C1NC(=S)Nc2[nH]ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1C(=O)NC(=S)N2

IUPAC InChI

InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)

IUPAC InChI key

QCZHCRBHXAFBDJ-UHFFFAOYSA-N
KBQ

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned