Chemical Components in the PDB

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VDY : Summary

Code

VDY

One-letter code

X

Molecule name

3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL

Synonyms

25-HYDROXYVITAMIN D3

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,5Z,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-3,25-diol
OpenEye OEToolkits 1.5.0 (1S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

Formula

C27 H44 O2

Formal charge

0

Molecular weight

400.637 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)/C(=C)CC3
SMILES CACTVS 3.341 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
SMILES OpenEye OEToolkits 1.5.0 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Canonical SMILES CACTVS 3.341 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](CCC3=C)O)C

IUPAC InChI

InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

IUPAC InChI key

JWUBBDSIWDLEOM-DTOXIADCSA-N
VDY

wwPDB Information

Atom count

73 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned