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- ChemComp-116: 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 116
NameName: 7-[4-(4-fluoro-phenyl)-5-hydroxymethyl-2,6-diisopropyl-pyridin-3-yl]-3,5-dihydroxy-heptanoic acid
Synonyms: CERIVASTATIN

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Chemical information

Composition
Formula: C26H36FNO5 / Number of atoms: 69 / Formula weight: 461.566 / Formal charge: 0
Others

1hwj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 116 / Model coordinates PDB-ID: 1HWJ
History
Create componentJan 16, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)CCc1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C
CACTVS 3.341COCc1c(nc(C(C)C)c(CC[CH](O)C[CH](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.341COCc1c(nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C26H36FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-9,15-16,19-20,29-30H,10-14H2,1-5H3,(H,31,32)/t19-,20-/m1/s1

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InChIKey

InChI 1.03SRJZNZZJAOQUOF-WOJBJXKFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,5R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)pyridin-3-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0(3R,5R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxy-heptanoic acid

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PDB entries

Showing all 1 items

PDB-1hwj:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH CERIVASTATIN

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