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BioLiP

PDB CCD ID: 49K
Number of entries in BioLiP: 2
Chemical formula: C13 H17 F N4
InChI: InChI=1S/C13H17FN4/c1-18(7-6-15)9-11-8-16-17-13(11)10-2-4-12(14)5-3-10/h2-5,8H,6-7,9,15H2,1H3,(H,16,17)
InChIKey: WJJPSVIYQWOSFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2
OpenEye OEToolkits 1.9.2CN(CCN)Cc1cn[nH]c1c2ccc(cc2)F
ACDLabs 12.01Fc2ccc(c1c(cnn1)CN(C)CCN)cc2
Name:N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine
ChEMBL: CHEMBL3589912
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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