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BioLiP

PDB CCD ID: YXN
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N3
InChI: InChI=1S/C12H15N3/c1-3-11-8-9(2)14-15(11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3
InChIKey: LAVBGRFHIWCGIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc(nn1c2ccc(cc2)N)C
ACDLabs 12.01Nc1ccc(cc1)n1nc(C)cc1CC
CACTVS 3.385CCc1cc(C)nn1c2ccc(N)cc2
Name:4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline
ZINC: ZINC000039100725
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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