Package name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

Package ID: 2561
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:55
Modified at	2016-09-03 23:09:55
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	VD2-neutral.itp	af4a14378c4d53bcc9b4d628c86a086194287c43
Structure	VD2-neutral.pdb	2ce2148d7535c4fed2b6b2e2a088544e10051b7b

Compound details
Ligand code	VD2
Molecule identifier	54EA35E5E174A679
Displayed name	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
Canonical IUPAC name	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol
Formula	C27H46O3
Molecular weight	418.66
Charge	0
Number of atoms	76
SMILES	[C@H]3(O)[CH]([C@H](O)C[C@@](=[CH]\C=C/2[C@@H]1CC[C@H]([C@H](C)CCCC(O)(C)C)[C@@]1(C)CCC2)C3)C
PubChem CID	5289548
CAS RN	—
Other names	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol • (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol • (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol • (1R,3R)-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]-2-methyl-cyclohexane-1,3-diol • (7E)-(1R,2S,3R)-2-methyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol • 1alpha,25-dihydroxy-2alpha-methyl-19-norvitamin D3 / 1alpha,25-dihydroxy-2alpha-methyl-19-norcholecalciferol • LMST03020553 • (7E)-(1R,2R,3R)-2-methyl-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol • 1alpha,25-dihydroxy-2beta-methyl-19-norvitamin D3 / 1alpha,25-dihydroxy-2beta-methyl-19-norcholecalciferol • LMST03020554 • 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3 • 2AM20R • 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1,3-DIOL • VD2

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)