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- ChemComp-115: (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 115
NameName: (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
Synonyms: FLUVASTATIN

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Chemical information

Composition
Formula: C24H26FNO4 / Number of atoms: 56 / Formula weight: 411.466 / Formal charge: 0
Others

1hwi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 115 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HWI
History
Create componentJan 16, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationApr 24, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / 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 12.01c12ccccc1n(c(c2c3ccc(cc3)F)\C=C\C(CC(O)CC(=O)O)O)C(C)C
CACTVS 3.385CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1C=C[CH](O)C[CH](O)CC(O)=O
OpenEye OEToolkits 1.7.6CC(C)n1c2ccccc2c(c1C=CC(CC(CC(=O)O)O)O)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CC(C)n1c2ccccc2c(c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.7.6CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1

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InChIKey

InChI 1.03FJLGEFLZQAZZCD-MCBHFWOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
OpenEye OEToolkits 1.7.6(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-indol-2-yl]-3,5-bis(oxidanyl)hept-6-enoic acid

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PDB entries

Showing all 2 items

PDB-1hwi:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH FLUVASTATIN

PDB-6zu4:
Human Sirt6 13-308 in complex with ADP-ribose and the activator fluvastatin

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