Chemical Components in the PDB

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HXS : Summary

Code

HXS

One-letter code

X

Molecule name

4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
OpenEye OEToolkits 1.5.0 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

Formula

C18 H22 O2

Formal charge

0

Molecular weight

270.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC
SMILES CACTVS 3.341 CC[CH]([CH](CC)c1ccc(O)cc1)c2ccc(O)cc2
SMILES OpenEye OEToolkits 1.5.0 CCC(c1ccc(cc1)O)C(CC)c2ccc(cc2)O
Canonical SMILES CACTVS 3.341 CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O

IUPAC InChI

InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

IUPAC InChI key

PBBGSZCBWVPOOL-HDICACEKSA-N
HXS

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned