Chemical Components in the PDB

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GZR : Summary

Code

GZR

One-letter code

X

Molecule name

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

Synonyms

E-2012

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

Formula

C25 H26 F N3 O2

Formal charge

0

Molecular weight

419.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)C(C)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](C)c4ccc(F)cc4)C3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)[C@@H](C)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1

IUPAC InChI key

PUOAETJYKQITMO-LANLRWRYSA-N
GZR

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned