Chemical Components in the PDB

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OJG : Summary

Code

OJG

One-letter code

X

Molecule name

N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}-2-phenylacetamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]-2-phenyl-ethanamide

Formula

C16 H21 N3 O2

Formal charge

0

Molecular weight

287.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CNC(=O)Cc1ccccc1)CCc2ncc(CO)n2
SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)Cc2ccccc2)nc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)NCCCCc2[nH]c(cn2)CO
Canonical SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)Cc2ccccc2)nc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)NCCCCc2[nH]c(cn2)CO

IUPAC InChI

InChI=1S/C16H21N3O2/c20-12-14-11-18-15(19-14)8-4-5-9-17-16(21)10-13-6-2-1-3-7-13/h1-3,6-7,11,20H,4-5,8-10,12H2,(H,17,21)(H,18,19)

IUPAC InChI key

NWJHGXOXPDGAJH-UHFFFAOYSA-N
OJG

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-26

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned