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- ChemComp-5WO: ~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 5WO
NameName: ~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide

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Chemical information

Composition
Formula: C22H16N6O / Number of atoms: 45 / Formula weight: 380.402 / Formal charge: 0
Others

5cr7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CR7
History
Create componentDec 16, 2015
Initial releaseJan 13, 2016
Other modificationDec 21, 2016
Other modificationMar 22, 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 3.385O=C(Nc1ncnc2nc[nH]c12)c3cccc(c3)c4cccc(c4)n5cccc5
OpenEye OEToolkits 2.0.4c1ccn(c1)c2cccc(c2)c3cccc(c3)C(=O)Nc4c5c(nc[nH]5)ncn4

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ncnc2nc[nH]c12)c3cccc(c3)c4cccc(c4)n5cccc5
OpenEye OEToolkits 2.0.4c1ccn(c1)c2cccc(c2)c3cccc(c3)C(=O)Nc4c5c(nc[nH]5)ncn4

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InChI

InChI 1.03InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-7-3-5-15(11-17)16-6-4-8-18(12-16)28-9-1-2-10-28/h1-14H,(H2,23,24,25,26,27,29)

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InChIKey

InChI 1.03VPRBXPQTUPUOMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide

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PDB entries

Showing all 1 items

PDB-5cr7:
Human cytosolic 5'-nucleotidase II in complex with N-(9H-Purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide

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