Chemical Components in the PDB

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NU3 : Summary

Code

NU3

One-letter code

X

Molecule name

2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide
OpenEye OEToolkits 1.7.6 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide

Formula

C14 H11 N3 O2

Formal charge

0

Molecular weight

253.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c3cccc2c3nc(c1ccc(O)cc1)n2)N
SMILES CACTVS 3.385 NC(=O)c1cccc2[nH]c(nc12)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)O)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1cccc2[nH]c(nc12)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)O)C(=O)N

IUPAC InChI

InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17)

IUPAC InChI key

KOUGHMOSYJCJLE-UHFFFAOYSA-N
NU3

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-22

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned