Chemical Components in the PDB

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FQ5 : Summary

Code

FQ5

One-letter code

X

Molecule name

8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Formula

C23 H23 Cl N6 O

Formal charge

0

Molecular weight

434.921 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
Canonical SMILES CACTVS 3.385 Clc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Cl)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5

IUPAC InChI

InChI=1S/C23H23ClN6O/c24-19-3-1-2-18(12-19)17-6-10-29(11-7-17)9-5-16-13-28-30(14-16)22-21-20(4-8-25-22)23(31)27-15-26-21/h1-4,8,12-15,17H,5-7,9-11H2,(H,26,27,31)

IUPAC InChI key

LDSDVQOOEYCWQS-UHFFFAOYSA-N
FQ5

wwPDB Information

Atom count

54 (31 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