SEQ2FUN

BioLiP

PDB CCD ID: 54P
Number of entries in BioLiP: 2
Chemical formula: C16 H18 Cl N O
InChI: InChI=1S/C16H18ClNO/c17-16-11-13(12-18-9-4-10-19)7-8-15(16)14-5-2-1-3-6-14/h1-3,5-8,11,18-19H,4,9-10,12H2
InChIKey: LRAJXJVLEJVQIE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(NCc1cc(Cl)c(cc1)c2ccccc2)CCO
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2Cl)CNCCCO
CACTVS 3.385OCCCNCc1ccc(c(Cl)c1)c2ccccc2
Name:3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
ChEMBL: CHEMBL4117150
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).