SEQ2FUN

BioLiP

PDB CCD ID: 20L
Number of entries in BioLiP: 2
Chemical formula: C13 H14 N O
InChI: InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2/p+1
InChIKey: CCAZAGUSBMVSAR-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1ccccc1)c2ccc(cc2)C[NH3+]
CACTVS 3.385[NH3+]Cc1ccc(Oc2ccccc2)cc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)Oc2ccc(cc2)C[NH3+]
Name:(4-phenoxyphenyl)methylazanium
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).