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- ChemComp-963: (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazat... -

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Basic information

EntryDatabase: PDB chemical components / ID: 963
NameName: (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)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: C20H20N2O5 / Number of atoms: 47 / Formula weight: 368.383 / Formal charge: 0
Others

7q6u

Type: non-polymer / PDB classification: HETAIN / Three letter code: 963 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q6U
History
Create componentNov 10, 2021
Initial releaseJan 19, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COc1cc(cc(OC)c1O)C(=O)N2[CH]3Cc4ccccc4[CH]2CNC3=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1O)OC)C(=O)N2C3Cc4ccccc4C2CNC3=O

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1O)C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1O)OC)C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O

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InChI

InChI 1.06InChI=1S/C20H20N2O5/c1-26-16-8-12(9-17(27-2)18(16)23)20(25)22-14-7-11-5-3-4-6-13(11)15(22)10-21-19(14)24/h3-6,8-9,14-15,23H,7,10H2,1-2H3,(H,21,24)/t14-,15-/m0/s1

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InChIKey

InChI 1.06JRZNNUGTWNEAQO-GJZGRUSLSA-N

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PDB entries

Showing all 1 items

PDB-7q6u:
Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6)

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