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- ChemComp-PV9: Pitavastatin -

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Basic information

EntryDatabase: PDB chemical components / ID: PV9
NameName: Pitavastatin
Synonyms: (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C25H24FNO4 / Number of atoms: 55 / Formula weight: 421.461 / Formal charge: 0
Others

7ulm
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: PV9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ULM
History
Create componentApr 27, 2022
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / 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 12.01O=C(O)CC(O)CC(O)/C=C/c1c(c2ccccc2nc1C1CC1)c1ccc(F)cc1
CACTVS 3.385O[CH](C[CH](O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)C3CC3)C=CC(CC(CC(=O)O)O)O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385O[C@H](C[C@H](O)/C=C/c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)C3CC3)/C=C/[C@H](C[C@H](CC(=O)O)O)O)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1

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InChIKey

InChI 1.03VGYFMXBACGZSIL-MCBHFWOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
OpenEye OEToolkits 2.0.7(~{E},3~{R},5~{S})-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-bis(oxidanyl)hept-6-enoic acid

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PDB entries

Showing all 1 items

PDB-8ecg:
Complex of HMG1 with pitavastatin

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