Chemical Components in the PDB

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VD1 : Summary

Code

VD1

One-letter code

X

Molecule name

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

Synonyms

1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNACALCIFEROL
2MBISP

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,3R,7E,17beta)-2-methylidene-17-[(1S)-1-methylpropyl]-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.5.0 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

Formula

C23 H36 O2

Formal charge

0

Molecular weight

344.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C1CCC2C(C)CC)C)\C3
SMILES CACTVS 3.385 CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
SMILES OpenEye OEToolkits 1.7.5 CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3
Canonical SMILES OpenEye OEToolkits 1.7.5 CC[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

IUPAC InChI

InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

IUPAC InChI key

QSLUXQQUPXBIHH-YHSKWIAJSA-N
VD1

wwPDB Information

Atom count

61 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned