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BioLiP

PDB CCD ID: HLQ
Number of entries in BioLiP: 1
Chemical formula: C15 H15 F4 N3
InChI: InChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22)
InChIKey: AUZFKJZRALGBMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F
Name:~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine
ChEMBL: CHEMBL5079116
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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