Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OL1 : Summary

Code

OL1

One-letter code

X

Molecule name

7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
OpenEye OEToolkits 1.6.1 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol

Formula

C21 H24 N2 O3

Formal charge

0

Molecular weight

352.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3c(c1oc(nc1)C(O)(O)CCCCCCc2ccccc2)cccc3
SMILES CACTVS 3.352 OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3
SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O
Canonical SMILES CACTVS 3.352 OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O

IUPAC InChI

InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-16-19(26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2

IUPAC InChI key

PUCSKUWLMPSADN-UHFFFAOYSA-N
OL1

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned