SEQ2FUN

BioLiP

PDB CCD ID: YRA
Number of entries in BioLiP: 1
Chemical formula: C16 H17 Cl N2 O
InChI: InChI=1S/C16H17ClN2O/c17-15-10-12(11-19-9-8-16(18)20)6-7-14(15)13-4-2-1-3-5-13/h1-7,10,19H,8-9,11H2,(H2,18,20)
InChIKey: ZYJVPHMDRCBKBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)N
CACTVS 3.385NC(=O)CCNCc1ccc(c(Cl)c1)c2ccccc2
Name:3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide
ChEMBL: CHEMBL4117935
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).