Chemical Components in the PDB

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E0E : Summary

Code

E0E

One-letter code

X

Molecule name

(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol

Formula

C27 H40 O3

Formal charge

0

Molecular weight

412.605 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
SMILES OpenEye OEToolkits 2.0.6 CCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O
Canonical SMILES CACTVS 3.385 CCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O

IUPAC InChI

InChI=1S/C27H40O3/c1-5-10-22(14-15-23-18-25(28)19-26(29)20(23)2)24-13-9-12-21(17-24)11-7-6-8-16-27(3,4)30/h9,12-15,17,25-26,28-30H,2,5-8,10-11,16,18-19H2,1,3-4H3/b22-14+,23-15-/t25-,26+/m1/s1

IUPAC InChI key

BFVRWKHYESORKD-HAQBNOSQSA-N
E0E

wwPDB Information

Atom count

70 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-08

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned