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- ChemComp-114: (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 114
NameName: (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h
Synonyms: Hydrolyzed Compactin; Hydrolyzed Mevastatin

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Chemical information

Composition
Formula: C23H36O6 / Number of atoms: 65 / Formula weight: 408.528 / Formal charge: 0
Others

1hw8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 114 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HW8
History
Create componentJan 15, 2001
Modify descriptorJun 4, 2011
Modify nameMar 4, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / NMRShiftDB / 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 12.01O=C(O)CC(O)CC(O)CCC2C(C=CC1=CCCC(OC(=O)C(C)CC)C12)C
CACTVS 3.370CC[CH](C)C(=O)O[CH]1CCC=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12
OpenEye OEToolkits 1.7.6CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
OpenEye OEToolkits 1.7.6CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1

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InChIKey

InChI 1.03BOZILQFLQYBIIY-INTXDZFKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
OpenEye OEToolkits 1.7.6(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoic acid

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PDB entries

Showing all 1 items

PDB-1hw8:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH COMPACTIN (ALSO KNOWN AS MEVASTATIN)

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