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- ChemComp-K2N: ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: K2N
NameName: ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

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Chemical information

Composition
Formula: C17H19N5O2 / Number of atoms: 43 / Formula weight: 325.365 / Formal charge: 0
Others

3n2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N2K
History
Create componentMay 25, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=C(OCC)Nc2nc(c3N=C(c1ccccc1)C(Nc3c2)C)N
CACTVS 3.370CCOC(=O)Nc1cc2N[CH](C)C(=Nc2c(N)n1)c3ccccc3
OpenEye OEToolkits 1.7.0CCOC(=O)Nc1cc2c(c(n1)N)N=C(C(N2)C)c3ccccc3

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)Nc1cc2N[C@@H](C)C(=Nc2c(N)n1)c3ccccc3
OpenEye OEToolkits 1.7.0CCOC(=O)Nc1cc2c(c(n1)N)N=C([C@@H](N2)C)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23)/t10-/m0/s1

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InChIKey

InChI 1.03XXBDOTXPQDVHIP-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
OpenEye OEToolkits 1.7.0ethyl N-[(2S)-5-azanyl-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3n2k:
TUBULIN-NSC 613862: RB3 Stathmin-like domain complex

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