Chemical Components in the PDB

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V2H : Summary

Code

V2H

One-letter code

X

Molecule name

(1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol

Synonyms

1-alpha-hydroxy-vitamin D2

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
OpenEye OEToolkits 1.5.0 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Formula

C28 H44 O2

Formal charge

0

Molecular weight

412.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)CC(O)C3
SMILES CACTVS 3.341 CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Canonical SMILES CACTVS 3.341 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C)\C=C\[C@@H](C)[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/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

IUPAC InChI key

HKXBNHCUPKIYDM-CGMHZMFXSA-N
V2H

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

2008-07-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned