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BioLiP

PDB CCD ID: EA0
Number of entries in BioLiP: 6
Chemical formula: C13 H17 Cl N6 O2
InChI: InChI=1S/C13H17ClN6O2/c1-13(2)19-11(15)18-12(16)20(13)22-7-10(21)17-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,17,21)(H4,15,16,18,19)
InChIKey: NFSDKWLTDMRPDV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(N=C(N=C(N1OCC(=O)Nc2ccc(cc2)Cl)N)N)C
CACTVS 3.385CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2
Name:2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide
ChEMBL: CHEMBL4804000
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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