Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6BB : Summary

Code

6BB

One-letter code

X

Molecule name

4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
OpenEye OEToolkits 2.0.4 4-[1-(2-fluorophenyl)pyrazol-4-yl]-3-(piperidin-4-ylmethoxy)pyridine

Formula

C20 H21 F N4 O

Formal charge

0

Molecular weight

352.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(c1ccncc1OCC2CCNCC2)cnn(c3)c4c(F)cccc4
SMILES CACTVS 3.385 Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4
SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F
Canonical SMILES CACTVS 3.385 Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F

IUPAC InChI

InChI=1S/C20H21FN4O/c21-18-3-1-2-4-19(18)25-13-16(11-24-25)17-7-10-23-12-20(17)26-14-15-5-8-22-9-6-15/h1-4,7,10-13,15,22H,5-6,8-9,14H2

IUPAC InChI key

GZSRUYQFWHDLJI-UHFFFAOYSA-N
6BB

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-01

Last modified at

2016-05-27

Status

Released

Obsoleted

Not Assigned