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- ChemComp-803: LOVASTATIN -

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Basic information

EntryDatabase: PDB chemical components / ID: 803
NameName: lovastatin / Synonyms: MK-803; LOVALIP; MEVACOR

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Chemical information

Composition
Formula: C24H36O5 / Number of atoms: 65 / Formula weight: 404.54 / Formal charge: 0
Others

1cqp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 803 / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1CQP
History
Create componentAug 11, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / CompTox / GtoPharmacology / HMDB / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OC1C3C(=CC(C)C1)C=CC(C3CCC2OC(=O)CC(O)C2)C)C(C)CC
CACTVS 3.341CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH]3C[CH](O)CC(=O)O3)[CH]12
OpenEye OEToolkits 1.5.0CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
OpenEye OEToolkits 1.5.0CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

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InChI

InChI 1.03InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

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InChIKey

InChI 1.03PCZOHLXUXFIOCF-BXMDZJJMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(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
OpenEye OEToolkits 1.5.0[(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

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PDB entries

Showing all 3 items

PDB-1cqp:
CRYSTAL STRUCTURE ANALYSIS OF THE COMPLEX LFA-1 (CD11A) I-DOMAIN / LOVASTATIN AT 2.6 A RESOLUTION

PDB-7kc6:
X-ray structure of Lfa-1 I domain in complex with Lovastatin collected at 273 K

PDB-9zw7:
Structure of the HMG-CoA reductase from Borrelia burgdorferi bound to CoA and Lovastatin

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