Chemical Components in the PDB

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OH1 : Summary

Code

OH1

One-letter code

X

Molecule name

N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}benzamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-[4-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]benzamide

Formula

C15 H19 N3 O2

Formal charge

0

Molecular weight

273.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NC(c1ccccc1)=O)CCCc2ncc(CO)n2
SMILES CACTVS 3.385 OCc1c[nH]c(CCCCNC(=O)c2ccccc2)n1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)NCCCCc2[nH]cc(n2)CO
Canonical SMILES CACTVS 3.385 OCc1c[nH]c(CCCCNC(=O)c2ccccc2)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)NCCCCc2[nH]cc(n2)CO

IUPAC InChI

InChI=1S/C15H19N3O2/c19-11-13-10-17-14(18-13)8-4-5-9-16-15(20)12-6-2-1-3-7-12/h1-3,6-7,10,19H,4-5,8-9,11H2,(H,16,20)(H,17,18)

IUPAC InChI key

JCUWYBMNDMMIAC-UHFFFAOYSA-N
OH1

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-24

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned