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- ChemComp-RPB: Rucaparib -

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Basic information

EntryDatabase: PDB chemical components / ID: RPB
NameName: Rucaparib
Commentanticancer, inhibitor*YM

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Chemical information

Composition
Formula: C19H18FN3O / Number of atoms: 42 / Formula weight: 323.364 / Formal charge: 0
Others

4bjc

Type: non-polymer / PDB classification: HETAIN / Three letter code: RPB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BJC
History
Create componentApr 18, 2013
Initial releaseDec 11, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
CACTVS 3.385CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3

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SMILES CANONICAL

CACTVS 3.385CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3

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InChI

InChI 1.03InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

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InChIKey

InChI 1.03HMABYWSNWIZPAG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one

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PDB entries

Showing all 5 items

PDB-4bjc:
Crystal structure of human tankyrase 2 in complex with Rucaparib

PDB-4rv6:
Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib

PDB-6vkk:
Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib

PDB-8hko:
Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Rucaparib

PDB-8tn6:
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo rucaparib

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