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- ChemComp-CEB: 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CEB
NameName: 2-chloro-4-ethylamino-6-(S(-)-2'-cyano-4-butylamino)-1,3,5-triazine
Synonyms: DG-420314

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Chemical information

Composition
Formula: C10H15ClN6 / Number of atoms: 32 / Formula weight: 254.719 / Formal charge: 0
Others

6prc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEB / Model coordinates PDB-ID: 6PRC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc1nc(nc(n1)NC(C#N)(C)CC)NCC
CACTVS 3.341CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1
OpenEye OEToolkits 1.5.0CCC(C)(C#N)Nc1nc(nc(n1)Cl)NCC

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SMILES CANONICAL

CACTVS 3.341CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1
OpenEye OEToolkits 1.5.0CC[C@@](C)(C#N)Nc1nc(nc(n1)Cl)NCC

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InChI

InChI 1.03InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1

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InChIKey

InChI 1.03IUCVBFHDSFSEIK-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
OpenEye OEToolkits 1.5.0(2S)-2-[(4-chloro-6-ethylamino-1,3,5-triazin-2-yl)amino]-2-methyl-butanenitrile

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PDB entries

Showing all 1 items

PDB-6prc:
PHOTOSYNTHETIC REACTION CENTER FROM RHODOPSEUDOMONAS VIRIDIS (DG-420314 (TRIAZINE) COMPLEX)

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