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- ChemComp-DS9: (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.0... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DS9
NameName: (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

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Chemical information

Composition
Formula: C16H15FN4O / Number of atoms: 37 / Formula weight: 298.315 / Formal charge: 0
Others

6kq6
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DS9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KQ6
History
Create componentAug 23, 2019
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / 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

CACTVS 3.385C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
OpenEye OEToolkits 2.0.7CC12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F

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SMILES CANONICAL

CACTVS 3.385C[C@]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
OpenEye OEToolkits 2.0.7C[C@]12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F

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InChI

InChI 1.03InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1

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InChIKey

InChI 1.03DENYZIUJOTUUNY-MRXNPFEDSA-N

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PDB entries

Showing all 2 items

PDB-7cmw:
Complex structure of PARP1 catalytic domain with pamiparib

PDB-8hks:
Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Pamiparib(BGB-290)

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