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- ChemComp-2YQ: (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2YQ
NameName: (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one
Synonyms: Talazoparib
Commentmedication, anticancer, inhibitor*YM

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Chemical information

Composition
Formula: C19H14F2N6O / Number of atoms: 42 / Formula weight: 380.351 / Formal charge: 0
Others

4pjt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PJT
History
Create componentMay 13, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 24, 2014
Modify synonymsOct 28, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DailyMed / DrugBank / 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 12.01Fc1ccc(cc1)C5Nc2c3c(cc(F)c2)C(=O)NN=C3C5c4ncnn4C
CACTVS 3.385Cn1ncnc1[CH]2[CH](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5
OpenEye OEToolkits 1.9.2Cn1c(ncn1)C2C(Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5
OpenEye OEToolkits 1.9.2Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1

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InChIKey

InChI 1.03HWGQMRYQVZSGDQ-HZPDHXFCSA-N

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PDB entries

Showing all 5 items

PDB-4pjt:
Structure of PARP1 catalytic domain bound to inhibitor BMN 673

PDB-4pjv:
Structure of PARP2 catalytic domain bound to inhibitor BMN 673

PDB-4und:
HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB

PDB-7kk3:
Structure of the catalytic domain of PARP1 in complex with talazoparib

PDB-7kkn:
Structure of the catalytic domain of tankyrase 1 in complex with talazoparib

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