Chemical Components in the PDB

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W0A : Summary

Code

W0A

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C12 H15 N3 O

Formal charge

0

Molecular weight

217.267 Da

SMILES

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

IUPAC InChI

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

IUPAC InChI key

MXDONONSXPZRMO-UHFFFAOYSA-N
W0A

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