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- ChemComp-AXN: ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quino... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXN
NameName: ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide

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Chemical information

Composition
Formula: C24H30N4O4S / Number of atoms: 63 / Formula weight: 470.584 / Formal charge: 0
Others

5ov8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OV8
History
Create componentAug 30, 2017
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCCC4
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O)N3C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCCC4
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O)N3C)C

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InChI

InChI 1.03InChI=1S/C24H30N4O4S/c1-16(2)13-17-7-9-18(10-8-17)33(31,32)25-19-14-21-22(15-20(19)28-11-5-6-12-28)27(4)24(30)23(29)26(21)3/h7-10,14-16,25H,5-6,11-13H2,1-4H3

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InChIKey

InChI 1.03SSZHAOLXDMZGQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5ov8:
Crystal structure of the human BRPF1 bromodomain in complex with BZ097

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