Chemical Components in the PDB

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VD4 : Summary

Code

VD4

One-letter code

X

Molecule name

(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.5.0 (1R,3R)-5-[(2E)-2-[(1Z,3aS,7aS)-1-(6-hydroxy-6-methyl-heptan-2-ylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

Formula

C27 H42 O3

Formal charge

0

Molecular weight

414.621 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C(=C(\C)CCCC(O)(C)C)\CCC12)C)\C3
SMILES CACTVS 3.341 CC(CCCC(C)(C)O)=C1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
SMILES OpenEye OEToolkits 1.5.0 CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C)CCCC(C)(C)O
Canonical SMILES CACTVS 3.341 CC(/CCCC(C)(C)O)=C/1CC[C@H]2C(/CCC[C@]/12C)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3
Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C/1\CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O

IUPAC InChI

InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18-/t23-,24+,25+,27+/m0/s1

IUPAC InChI key

PCPYFQNISYYIPU-DUKKOGHCSA-N
VD4

wwPDB Information

Atom count

72 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned