Chemical Components in the PDB

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IWH : Summary

Code

IWH

One-letter code

X

Molecule name

1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
OpenEye OEToolkits 1.7.0 1-[(2,4-dimethylphenyl)methyl]-6-oxo-pyridine-3-carboxamide

Formula

C15 H16 N2 O2

Formal charge

0

Molecular weight

256.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N
SMILES CACTVS 3.370 Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N
Canonical SMILES CACTVS 3.370 Cc1ccc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N

IUPAC InChI

InChI=1S/C15H16N2O2/c1-10-3-4-12(11(2)7-10)8-17-9-13(15(16)19)5-6-14(17)18/h3-7,9H,8H2,1-2H3,(H2,16,19)

IUPAC InChI key

TUJVPUNUHQIBSM-UHFFFAOYSA-N
IWH

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned