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- ChemComp-7B8: 3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-but... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7B8
NameName: 3-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid

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Chemical information

Composition
Formula: C24H27N7O7S / Number of atoms: 66 / Formula weight: 557.579 / Formal charge: 0
Others

5lyh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7B8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LYH
History
Create componentSep 28, 2016
Initial releaseDec 21, 2016
External linksUniChem / ChemSpider / 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 3.385NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCN[S](=O)(=O)c3cccc(c3)C(O)=O)nn2)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)CCC(=O)NCCc2cn(nn2)CCNS(=O)(=O)c3cccc(c3)C(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCN[S](=O)(=O)c3cccc(c3)C(O)=O)nn2)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)CCC(=O)NCCc2cn(nn2)CCNS(=O)(=O)c3cccc(c3)C(=O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H27N7O7S/c25-23(34)16-3-1-5-18(13-16)28-22(33)8-7-21(32)26-10-9-19-15-31(30-29-19)12-11-27-39(37,38)20-6-2-4-17(14-20)24(35)36/h1-6,13-15,27H,7-12H2,(H2,25,34)(H,26,32)(H,28,33)(H,35,36)

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InChIKey

InChI 1.03MUOMSHSMJCWQFH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[2-[4-[2-[[4-[(3-aminocarbonylphenyl)amino]-4-oxidanylidene-butanoyl]amino]ethyl]-1,2,3-triazol-1-yl]ethylsulfamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5lyh:
Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor H10

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