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- ChemComp-SIM: Simvastatin acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SIM
NameName: Simvastatin acid / Synonyms: DIMETHYL-COMPACTIN
Commentmedication*YM

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Chemical information

Composition
Formula: C25H40O6 / Number of atoms: 71 / Formula weight: 436.582 / Formal charge: 0
Others

1hw9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SIM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HW9
History
Create componentJan 16, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)(C)CC)C12)C)C
CACTVS 3.352CCC(C)(C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
OpenEye OEToolkits 1.7.0CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C

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SMILES CANONICAL

CACTVS 3.352CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
OpenEye OEToolkits 1.7.0CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C

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InChI

InChI 1.03InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

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InChIKey

InChI 1.03XWLXKKNPFMNSFA-HGQWONQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.6.1(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid

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PDB entries

Showing all 4 items

PDB-1hw9:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH SIMVASTATIN

PDB-3hlf:
Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with simvastatin

PDB-4xw2:
Structural basis for simvastatin competitive antagonism of complement receptor 3

PDB-6kjf:
lovastatin esterase PcEST in complex with simvastatin

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