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BioLiP

PDB CCD ID: UXJ
Number of entries in BioLiP: 1
Chemical formula: C11 H12 F N3
InChI: InChI=1S/C11H12FN3/c1-8-9(7-14-15-8)6-13-11-5-3-2-4-10(11)12/h2-5,7,13H,6H2,1H3,(H,14,15)
InChIKey: PPJRDGIYQROBCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1n[nH]cc1CNc2ccccc2F
OpenEye OEToolkits 2.0.7Cc1c(c[nH]n1)CNc2ccccc2F
ACDLabs 12.01n2cc(CNc1ccccc1F)c(n2)C
Name:2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline
ZINC: ZINC000036901516
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)(download the PDF file).
  • 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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