Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits 1.5.0 2-[(6-oxo-1H-pyridin-3-yl)methylamino]-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

Formula

C23 H22 F3 N3 O2

Formal charge

0

Molecular weight

429.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CC(=CN1)CNc3ccccc3C(=O)Nc2cc(c(cc2)CCC)C(F)(F)F
SMILES CACTVS 3.341 CCCc1ccc(NC(=O)c2ccccc2NCC3=CNC(=O)C=C3)cc1C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CCCc1ccc(cc1C(F)(F)F)NC(=O)c2ccccc2NCC3=CNC(=O)C=C3
Canonical SMILES CACTVS 3.341 CCCc1ccc(NC(=O)c2ccccc2NCC3=CNC(=O)C=C3)cc1C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1ccc(cc1C(F)(F)F)NC(=O)c2ccccc2NCC3=CNC(=O)C=C3

IUPAC InChI

InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)

IUPAC InChI key

SHSORWZDEKFFLP-UHFFFAOYSA-N
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wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned