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- ChemComp-GVN: (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: GVN
NameName: (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

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Chemical information

Composition
Formula: C17H16ClN3 / Number of atoms: 37 / Formula weight: 297.782 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: GVN / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 19, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN
CACTVS 3.341NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.341NC[C@@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1

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InChIKey

InChI 1.03HWVGILTYGZFGLR-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
OpenEye OEToolkits 1.5.0(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

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PDB entries

Showing all 1 items

PDB-2uw5:
Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine

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