Chemical Components in the PDB

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W0V : Summary

Code

W0V

One-letter code

X

Molecule name

N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide
OpenEye OEToolkits 2.0.7 ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methyl-propanamide

Formula

C12 H15 N3 O

Formal charge

0

Molecular weight

217.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(CNC(=O)C(C)C)nc2c1cccc2
SMILES CACTVS 3.385 CC(C)C(=O)NCc1[nH]c2ccccc2n1
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(=O)NCc1[nH]c2ccccc2n1
Canonical SMILES CACTVS 3.385 CC(C)C(=O)NCc1[nH]c2ccccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C(=O)NCc1[nH]c2ccccc2n1

IUPAC InChI

InChI=1S/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)

IUPAC InChI key

KBFKODIOYYFXAF-UHFFFAOYSA-N
W0V

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned