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- ChemComp-XWP: N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: XWP
NameName: N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide

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Chemical information

Composition
Formula: C32H30N6O3 / Number of atoms: 71 / Formula weight: 546.619 / Formal charge: 0
Others

7l9a

Type: non-polymer / PDB classification: HETAIN / Three letter code: XWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L9A
History
Create componentJan 17, 2021
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / 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

ACDLabs 12.01CNC(c1ccc(cc1)C(Nc2cc(ccc2C)NC(c5ccc4c(c(c3ccc(cc3C)N)nn4C)c5)=O)=O)=O
CACTVS 3.385CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N

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InChI

InChI 1.03InChI=1S/C32H30N6O3/c1-18-5-12-24(17-27(18)36-31(40)21-8-6-20(7-9-21)30(39)34-3)35-32(41)22-10-14-28-26(16-22)29(37-38(28)4)25-13-11-23(33)15-19(25)2/h5-17H,33H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)

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InChIKey

InChI 1.03QMIQDDJVGIKUJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}1-[5-[[3-(4-azanyl-2-methyl-phenyl)-1-methyl-indazol-5-yl]carbonylamino]-2-methyl-phenyl]-~{N}4-methyl-benzene-1,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-7l9a:
Crystal structure of BRDT bromodomain 2 in complex with CDD-1102

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