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BioLiP

PDB CCD ID: EA6
Number of entries in BioLiP: 2
Chemical formula: C14 H19 Cl F N5 O2
InChI: InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20)
InChIKey: LWMCHYYYRYHTJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl
OpenEye OEToolkits 2.0.7CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C
Name:1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
ChEMBL: CHEMBL4803414
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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