SEQ2FUN

BioLiP

PDB CCD ID: 3I7
Number of entries in BioLiP: 4
Chemical formula: C19 H21 N4 O2
InChI: InChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1
InChIKey: KLMWPYHIMXLJIE-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2c(OCCC[NH3+])cc(c1cnnc1)cc2)Nc3ccccc3
CACTVS 3.385[NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c3c[nH]nc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)c2ccc(cc2OCCC[NH3+])c3c[nH]nc3
Name:3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
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).