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- ChemComp-F4A: 4-[(9H-purin-6-yl)amino]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: F4A
NameName: 4-[(9H-purin-6-yl)amino]benzamide

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Chemical information

Composition
Formula: C12H10N6O / Number of atoms: 29 / Formula weight: 254.247 / Formal charge: 0
Others

6cje

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F4A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CJE
History
Create componentFeb 27, 2018
Modify value orderApr 24, 2018
Initial releaseMay 9, 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

ACDLabs 12.01O=C(N)c1ccc(cc1)Nc2ncnc3c2ncn3
CACTVS 3.385NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2

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InChI

InChI 1.03InChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18)

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InChIKey

InChI 1.03HNZGNBCVBQTPNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(9H-purin-6-yl)amino]benzamide
OpenEye OEToolkits 2.0.64-(9~{H}-purin-6-ylamino)benzamide

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PDB entries

Showing all 1 items

PDB-6cje:
Crystal Structure of Mnk2-D228G in complex with Inhibitor

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