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BioLiP

PDB CCD ID: A1AU4
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N4
InChI: InChI=1S/C18H20N4/c1-13-6-5-10-19-17(13)16-9-11-20-18-15(12-21-22(16)18)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3
InChIKey: PHPCKQQVZNFUQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1cccnc1c2ccnc3n2ncc3C4CCCCC4
ACDLabs 12.01Cc1cccnc1c1ccnc2c(cnn12)C1CCCCC1
Name:(7P,8S)-3-cyclohexyl-7-(3-methylpyridin-2-yl)pyrazolo[1,5-a]pyrimidine
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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