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BioLiP

PDB CCD ID: CET
Number of entries in BioLiP: 1
Chemical formula: C10 H15 Cl N6
InChI: InChI=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-/m1/s1
InChIKey: IUCVBFHDSFSEIK-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1
ACDLabs 10.04Clc1nc(nc(n1)NC(C#N)(C)CC)NCC
OpenEye OEToolkits 1.5.0CC[C@](C)(C#N)Nc1nc(nc(n1)Cl)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
Name:2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE;
DG-420315
DrugBank: DB07552
ZINC: ZINC000002047027
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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