Chemical Components in the PDB

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1QJ : Summary

Code

1QJ

One-letter code

X

Molecule name

{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol
OpenEye OEToolkits 1.7.6 [4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl]methanol

Formula

C15 H12 F N3 O

Formal charge

0

Molecular weight

269.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccc(c1nncc1c2ccnc(c2)CO)cc3
SMILES CACTVS 3.370 OCc1cc(ccn1)c2c[nH]nc2c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)CO)F
Canonical SMILES CACTVS 3.370 OCc1cc(ccn1)c2c[nH]nc2c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)CO)F

IUPAC InChI

InChI=1S/C15H12FN3O/c16-12-3-1-10(2-4-12)15-14(8-18-19-15)11-5-6-17-13(7-11)9-20/h1-8,20H,9H2,(H,18,19)

IUPAC InChI key

RKBVIYAYFDBXIL-UHFFFAOYSA-N
1QJ

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned