SEQ2FUN

BioLiP

PDB CCD ID: A9K
Number of entries in BioLiP: 2
Chemical formula: C13 H12 Cl N O
InChI: InChI=1S/C13H12ClNO/c14-12-7-9(8-15)5-6-10(12)11-3-1-2-4-13(11)16/h1-7,16H,8,15H2
InChIKey: IUGTZBMBEJSWNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1ccc(c(Cl)c1)c2ccccc2O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2ccc(cc2Cl)CN)O
Name:2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
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).