Chemical Components in the PDB

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V0D : Summary

Code

V0D

One-letter code

X

Molecule name

7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits 2.0.7 7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

Formula

C20 H23 F N4

Formal charge

0

Molecular weight

338.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)nc(c4)CC
SMILES CACTVS 3.385 CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
SMILES OpenEye OEToolkits 2.0.7 CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
Canonical SMILES CACTVS 3.385 CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4

IUPAC InChI

InChI=1S/C20H23FN4/c1-2-17-13-19(24-11-5-3-4-6-12-24)25-20(23-17)18(14-22-25)15-7-9-16(21)10-8-15/h7-10,13-14H,2-6,11-12H2,1H3

IUPAC InChI key

BQIPJVLJUIILIA-UHFFFAOYSA-N
V0D

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-09

Last modified at

2021-07-30

Status

Released

Obsoleted

Not Assigned