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- ChemComp-95O: (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 95O
NameName: (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one

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Chemical information

Composition
Formula: C19H18N6O2 / Number of atoms: 45 / Formula weight: 362.385 / Formal charge: 0
Others

7q6v

Type: non-polymer / PDB classification: HETAIN / Three letter code: 95O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q6V
History
Create componentNov 10, 2021
Initial releaseJan 19, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385Cc1nnc2n1cc(cc2N)C(=O)N3[CH]4CNC(=O)[CH]3Cc5ccccc45
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2N)C(=O)N3C4Cc5ccccc5C3CNC4=O

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SMILES CANONICAL

CACTVS 3.385Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4CNC(=O)[C@@H]3Cc5ccccc45
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O

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InChI

InChI 1.06InChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1

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InChIKey

InChI 1.06MHYBWRVBBIRKIQ-HOTGVXAUSA-N

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PDB entries

Showing all 1 items

PDB-7q6v:
Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14)

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