SEQ2FUN

BioLiP

PDB CCD ID: 8U4
Number of entries in BioLiP: 1
Chemical formula: C9 H10 Cl N O
InChI: InChI=1S/C9H10ClNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)
InChIKey: LYHALKPDXBYGLK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1cccc(Cl)c1
OpenEye OEToolkits 2.0.6CC(=O)NCc1cccc(c1)Cl
ACDLabs 12.01N(C(C)=O)Cc1cccc(c1)Cl
Name:N-[(3-chlorophenyl)methyl]acetamide
ZINC: ZINC000021310591
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).