Chemical Components in the PDB

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ESE : Summary

Code

ESE

One-letter code

X

Molecule name

(1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
OpenEye OEToolkits 1.7.6 (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

Formula

C16 H22 O2

Formal charge

0

Molecular weight

246.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1)C3CCC2(C(CCC2O)C3)C
SMILES CACTVS 3.385 C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.7.6 CC12CCC(CC1CCC2O)c3ccc(cc3)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]12CC[C@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3)O

IUPAC InChI

InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15+,16+/m1/s1

IUPAC InChI key

CEOUGJNTPKXUFS-VDERGJSUSA-N
ESE

wwPDB Information

Atom count

40 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-28

Last modified at

2014-05-02

Status

Released

Obsoleted

Not Assigned