Chemical Components in the PDB

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VDX : Summary

Code

VDX

One-letter code

X

Molecule name

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

Synonyms

1,25 DIHYDROXY VITAMIN D3

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
OpenEye OEToolkits 1.5.0 (1R,3S,5Z)-5-[(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-cyclohexane-1,3-diol

Formula

C27 H44 O3

Formal charge

0

Molecular weight

416.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
SMILES CACTVS 3.341 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES OpenEye OEToolkits 1.5.0 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)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)C[C@H](O)C3=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=C/3\C[C@H](C[C@@H](C3=C)O)O)C

IUPAC InChI

InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

IUPAC InChI key

GMRQFYUYWCNGIN-NKMMMXOESA-N
VDX

wwPDB Information

Atom count

74 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-11-03

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned