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- ChemComp-15S: N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 15S
NameName: N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide

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Chemical information

Composition
Formula: C27H29FN4O3 / Number of atoms: 64 / Formula weight: 476.543 / Formal charge: 0
Others

4hhz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 15S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HHZ
History
Create componentOct 16, 2012
Initial releaseMar 27, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01Fc1ccc(cc1)C5=CCN(C(=O)C(NC(=O)CN4C2c3c(cccc3C(=O)NC2)CC4)C)CC5
CACTVS 3.370C[CH](NC(=O)CN1CCc2cccc3C(=O)NC[CH]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6CC(C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4C3CNC5=O

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)CN1CCc2cccc3C(=O)NC[C@H]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4[C@@H]3CNC5=O

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InChI

InChI 1.03InChI=1S/C27H29FN4O3/c1-17(27(35)31-12-9-19(10-13-31)18-5-7-21(28)8-6-18)30-24(33)16-32-14-11-20-3-2-4-22-25(20)23(32)15-29-26(22)34/h2-9,17,23H,10-16H2,1H3,(H,29,34)(H,30,33)/t17-,23-/m0/s1

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InChIKey

InChI 1.03GXUDQLGOCXKORM-SBUREZEXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide

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PDB entries

Showing all 1 items

PDB-4hhz:
Crystal structure of PARP catalytic domain in complex with novel inhibitors

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