Package name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

Package ID: 708
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:38
Modified at	2016-09-03 23:05:38
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	803.itp	3c2fd8a992e860a3aee85d143f890eab3f9b2f4d
Structure	803.pdb	6cf7aba81784df924c6166e06b9459bdbf80f9b5

Compound details
Ligand code	803
Molecule identifier	804A3C8D6E465BC6
Displayed name	[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Canonical IUPAC name	[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Formula	C24H36O5
Molecular weight	404.55
Charge	0
Number of atoms	65
SMILES	C(=O)(O[C@@H]1[C@H]2C(=C[C@H](C)C1)C=C[C@H](C)[C@@H]2CC[C@H]3OC(=O)C[C@H](O)C3)[C@@H](C)CC
PubChem CID	53232
CAS RN	71949-96-7
Other names	[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate • [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate • (2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-tetrahydropyranyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester • (2S)-2-methylbutyric acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-keto-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester • [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate • 74133-25-8 • 81739-26-6 • 75330-75-5 • 71949-96-7 • MEGxm0_000398 • BB_NC-1457 • KBio1_001032 • Prestwick2_000516 • KBio3_002848 • (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate • Prestwick3_000516 • Prestwick1_000516 • MLS000069585 • SMR000058779 • NINDS_001032 • BSPBio_003346 • Prestwick0_000516 • BSPBio_000471 • Altoprev • L-154803 • Liposcler • Monakolin K • Rextat • (2S)-2-Methylbutanoic acid (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester • nchembio790-comp14 • D00359 • Lovastatin (USP) • MK-803 • ML-530B • Mevacor (TN) • Spectrum3_001873 • (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate • (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))-2-Methylbutanoic acid 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester • (S)-2-Methylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one • 1,2,6,7,8,8a-Hexahydro-beta,delta-dihydroxy-2,6-dimethyl-8-(2-methyl-1-oxobutyoxy)-1-naphthaleneheptanoic acid delta-lactone • 2beta,6alpha-Dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone • 6-alpha-Methylcompactin • 6alpha-Methylcompactin • Artein • BRN 3631989 • Belvas • Butanoic acid, 2-methyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)- • Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))- • Cholestra • Closterol • Colevix • HSDB 6534 • Hipolip • Hipovastin • Lestatin • Lipdip • Lipivas • Lipofren • Lovalip • Lovalord • Lovastatin [USAN:BAN:INN] • Lovastatina [Spanish] • Lovastatine [French] • Lovastatinum [Latin] • Lovasterol • Lovastin • Lozutin • MK 803 • MSD 803 • Mevacor • Mevinacor • Mevinolin • Mevlor • Monacolin K • Nergadan • Paschol • Rodatin • Rovacor • Sivlor • Taucor • Tecnolip • Teroltrat • ACon0_000534 • (S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-((3R,5R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl ester • nchembio742-comp5 • SPBio_002392 • ZINC03812841 • LS-46359 • SPECTRUM1503977 • C07074 • Lovastatin • NCGC00023509-03 • AIDS-059059 • AIDS059059 • Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-- oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,7beta,8beta(2S*,4S*),8abeta))- • ACon1_000390 • BSPBio_001265 • DivK1c_001032 • IDI1_001032 • Prestwick_819 • BPBio1_000519 • Spectrum5_001294 • NCGC00023509-04 • CHEBI:40303 • nchembio869-comp12 • M2147_SIGMA • Mevinolin from Aspergillus sp.

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)