Chemical Components in the PDB

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FQN : Summary

Code

FQN

One-letter code

X

Molecule name

8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Formula

C20 H24 N6 O

Formal charge

0

Molecular weight

364.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)C5CCCC5
SMILES OpenEye OEToolkits 2.0.6 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)C4CCN(CC4)C5CCCC5
Canonical SMILES CACTVS 3.385 O=C1NC=Nc2c1ccnc2n3cc(cn3)C4CCN(CC4)C5CCCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)C4CCN(CC4)C5CCCC5

IUPAC InChI

InChI=1S/C20H24N6O/c27-20-17-5-8-21-19(18(17)22-13-23-20)26-12-15(11-24-26)14-6-9-25(10-7-14)16-3-1-2-4-16/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,22,23,27)

IUPAC InChI key

XYBBSEAKIBCXQV-UHFFFAOYSA-N
FQN

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-23

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned