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- ChemComp-GVJ: (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: GVJ
NameName: (S)-1-phenyl-1-[4-(9H-purin-6-yl)phenyl]methanamine

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Chemical information

Composition
Formula: C18H15N5 / Number of atoms: 38 / Formula weight: 301.345 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GVJ / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 15, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04n1c(c2ncnc2nc1)c3ccc(cc3)C(c4ccccc4)N
CACTVS 3.341N[CH](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccc(cc2)c3c4c([nH]cn4)ncn3)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](c1ccccc1)c2ccc(cc2)c3ncnc4[nH]cnc34
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](c2ccc(cc2)c3c4c([nH]cn4)ncn3)N

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InChI

InChI 1.03InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1

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InChIKey

InChI 1.03CWHMAWBXRCDOEB-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(S)-1-phenyl-1-[4-(9H-purin-6-yl)phenyl]methanamine
OpenEye OEToolkits 1.5.0(S)-phenyl-[4-(9H-purin-6-yl)phenyl]methanamine

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PDB entries

Showing all 1 items

PDB-2uvz:
Structure of PKA-PKB chimera complexed with C-Phenyl-C-(4-(9H-purin-6- yl)-phenyl)-methylamine

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