Chemical Components in the PDB

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OH4 : Summary

Code

OH4

One-letter code

X

Molecule name

{2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol
OpenEye OEToolkits 2.0.7 [2-[(3~{S})-3-methoxy-3-phenyl-propyl]-1~{H}-imidazol-4-yl]methanol

Formula

C14 H18 N2 O2

Formal charge

0

Molecular weight

246.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(CCC(c1ccccc1)OC)nc(c2)CO
SMILES CACTVS 3.385 CO[CH](CCc1[nH]cc(CO)n1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 COC(CCc1[nH]cc(n1)CO)c2ccccc2
Canonical SMILES CACTVS 3.385 CO[C@@H](CCc1[nH]cc(CO)n1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@@H](CCc1[nH]cc(n1)CO)c2ccccc2

IUPAC InChI

InChI=1S/C14H18N2O2/c1-18-13(11-5-3-2-4-6-11)7-8-14-15-9-12(10-17)16-14/h2-6,9,13,17H,7-8,10H2,1H3,(H,15,16)/t13-/m0/s1

IUPAC InChI key

CXHFIZNFHVDWKU-ZDUSSCGKSA-N
OH4

wwPDB Information

Atom count

36 (18 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