SEQ2FUN

BioLiP

PDB CCD ID: A1CU3
Number of entries in BioLiP: 2
Chemical formula: C13 H15 N3 O
InChI: InChI=1S/C13H15N3O/c1-10-9-12(16-15-10)14-13(17)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)
InChIKey: GFHPGCKEOBLEHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 3.1.0.0		Cc1cc([nH]n1)NC(=O)CCc2ccccc2
ACDLabs 14.52O=C(Nc1cc(C)n[NH]1)CCc1ccccc1
Name:N-(3-methyl-1H-pyrazol-5-yl)-3-phenylpropanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).