Chemical Components in the PDB

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A8V : Summary

Code

A8V

One-letter code

X

Molecule name

(1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
OpenEye OEToolkits 1.9.2 (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol

Formula

C16 H24 O3

Formal charge

0

Molecular weight

264.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(CCO)c2cc(OCC1CCCCC1)ccc2
SMILES CACTVS 3.385 OCC[CH](O)c1cccc(OCC2CCCCC2)c1
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)OCC2CCCCC2)C(CCO)O
Canonical SMILES CACTVS 3.385 OCC[C@H](O)c1cccc(OCC2CCCCC2)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)OCC2CCCCC2)[C@H](CCO)O

IUPAC InChI

InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m0/s1

IUPAC InChI key

JEPZJYPEDPLQFU-INIZCTEOSA-N
A8V

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-27

Last modified at

2015-05-22

Status

Released

Obsoleted

Not Assigned