SEQ2FUN

BioLiP

PDB CCD ID: HR8
Number of entries in BioLiP: 6
Chemical formula: C12 H16 Cl N O2
InChI: InChI=1S/C12H16ClNO2/c1-8(2)7-14-12(15)10-6-9(13)4-5-11(10)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKey: GSFUSGKNYXRUQM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CNC(=O)c1cc(ccc1OC)Cl
CACTVS 3.385COc1ccc(Cl)cc1C(=O)NCC(C)C
Name:5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide
ChEMBL: CHEMBL1384687
ZINC: ZINC000000442484

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).