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- ChemComp-6X2: 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6X2
NameName: 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione

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Chemical information

Composition
Formula: C24H27FN4O3 / Number of atoms: 59 / Formula weight: 438.495 / Formal charge: 0
Others

5kpq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6X2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KPQ
History
Create componentJul 12, 2016
Initial releaseDec 14, 2016
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385CCCN1CCN(C[CH]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.5CCCN1CCN(CC1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385CCCN1CCN(C[C@H]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
OpenEye OEToolkits 2.0.5CCCN1CCN(C[C@H]1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C24H27FN4O3/c1-3-10-27-11-12-28(14-16(27)2)23(31)19-13-17(8-9-20(19)25)15-29-21-7-5-4-6-18(21)22(30)26-24(29)32/h4-9,13,16H,3,10-12,14-15H2,1-2H3,(H,26,30,32)/t16-/m1/s1

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InChIKey

InChI 1.03LVZZNRAHJDTKAL-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[[4-fluoranyl-3-[(3~{R})-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione

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PDB entries

Showing all 1 items

PDB-5kpq:
Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

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