Chemical Components in the PDB

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1QG : Summary

Code

1QG

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H19 F N4 O

Formal charge

0

Molecular weight

338.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C
SMILES CACTVS 3.370 Cn1cc(c2ccnc(c2)[CH]3COCCN3)c(n1)c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)C4COCCN4
Canonical SMILES CACTVS 3.370 Cn1cc(c2ccnc(c2)[C@H]3COCCN3)c(n1)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)[C@H]4COCCN4

IUPAC InChI

InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1

IUPAC InChI key

ZVSNVLKUNCNJEG-GOSISDBHSA-N
1QG

wwPDB Information

Atom count

44 (25 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