Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OHV : Summary

Code

OHV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H21 N3 O3

Formal charge

0

Molecular weight

303.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2
SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO
Canonical SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO

IUPAC InChI

InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19)

IUPAC InChI key

NIZFBMMWDHTIBI-UHFFFAOYSA-N
OHV

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-25

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned