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- ChemComp-1AI: ~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AI
NameName: ~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C21H22N4O / Number of atoms: 48 / Formula weight: 346.426 / Formal charge: 0
Others

7ot1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1AI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OT1
History
Create componentJun 9, 2021
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 3.385Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C
OpenEye OEToolkits 2.0.7Cc1ccccc1CNc2c(nccn2)C(=O)NCc3ccccc3C

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C
OpenEye OEToolkits 2.0.7Cc1ccccc1CNc2c(nccn2)C(=O)NCc3ccccc3C

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InChI

InChI 1.03InChI=1S/C21H22N4O/c1-15-7-3-5-9-17(15)13-24-20-19(22-11-12-23-20)21(26)25-14-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03HDTUPNYLSOQSAV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ot1:
Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 3c

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