Chemical Components in the PDB

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W0D : Summary

Code

W0D

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C13 H11 N3 O2

Formal charge

0

Molecular weight

241.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(CNC(=O)c1ccco1)nc3ccccc23
SMILES CACTVS 3.385 O=C(NCc1[nH]c2ccccc2n1)c3occc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)CNC(=O)c3ccco3
Canonical SMILES CACTVS 3.385 O=C(NCc1[nH]c2ccccc2n1)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)CNC(=O)c3ccco3

IUPAC InChI

InChI=1S/C13H11N3O2/c17-13(11-6-3-7-18-11)14-8-12-15-9-4-1-2-5-10(9)16-12/h1-7H,8H2,(H,14,17)(H,15,16)

IUPAC InChI key

WFEIYWNIMQWEHE-UHFFFAOYSA-N
W0D

wwPDB Information

Atom count

29 (18 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