Chemical Components in the PDB

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H54 : Summary

Code

H54

One-letter code

X

Molecule name

2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.6 2-(3-methylphenyl)-~{N}-pyridin-3-yl-ethanamide

Formula

C14 H14 N2 O

Formal charge

0

Molecular weight

226.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(Cc1cccc(C)c1)=O)c2cccnc2
SMILES CACTVS 3.385 Cc1cccc(CC(=O)Nc2cccnc2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CC(=O)Nc2cccnc2
Canonical SMILES CACTVS 3.385 Cc1cccc(CC(=O)Nc2cccnc2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)CC(=O)Nc2cccnc2

IUPAC InChI

InChI=1S/C14H14N2O/c1-11-4-2-5-12(8-11)9-14(17)16-13-6-3-7-15-10-13/h2-8,10H,9H2,1H3,(H,16,17)

IUPAC InChI key

AHPALPGTXJXWGY-UHFFFAOYSA-N
H54

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned