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- ChemComp-09L: 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 09L
NameName: 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one
Synonyms: Olaparib
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C24H23FN4O3 / Number of atoms: 55 / Formula weight: 434.463 / Formal charge: 0
Others

3u9y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 09L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U9Y
History
Create componentNov 3, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / 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(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F

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InChI

InChI 1.03InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

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InChIKey

InChI 1.03FDLYAMZZIXQODN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one
OpenEye OEToolkits 1.7.24-[[3-(4-cyclopropylcarbonylpiperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]-2H-phthalazin-1-one

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