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- ChemComp-LDR: phenanthridin-6(5H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: LDR
NameName: phenanthridin-6(5H)-one

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Chemical information

Composition
Formula: C13H9NO / Number of atoms: 24 / Formula weight: 195.217 / Formal charge: 0
Others

3se2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LDR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SE2
History
Create componentJun 14, 2011
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 12.01O=C2c3c(c1c(cccc1)N2)cccc3
CACTVS 3.370O=C1Nc2ccccc2c3ccccc13
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3ccccc3NC2=O

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SMILES CANONICAL

CACTVS 3.370O=C1Nc2ccccc2c3ccccc13
OpenEye OEToolkits 1.7.2c1ccc2c(c1)-c3ccccc3NC2=O

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InChI

InChI 1.03InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)

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InChIKey

InChI 1.03RZFVLEJOHSLEFR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01phenanthridin-6(5H)-one
OpenEye OEToolkits 1.7.25H-phenanthridin-6-one

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PDB entries

Showing all 4 items

PDB-3se2:
Human poly(ADP-ribose) polymerase 14 (PARP14/ARTD8) - catalytic domain in complex with 6(5H)-phenanthridinone

PDB-4avu:
Crystal structure of human tankyrase 2 in complex with 6(5H)- phenanthridinone

PDB-5xhk:
Crystal structure of the BRD2-BD2 in complex with phenanthridinone

PDB-7enz:
Crystal structure of Phenanthredinone moiety in complex with the second bromodomain of BRD2 (BRD2-BD2).

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