SEQ2FUN

BioLiP

PDB CCD ID: VYK
Number of entries in BioLiP: 1
Chemical formula: C10 H13 Cl N2 O
InChI: InChI=1S/C10H13ClN2O/c1-13(7-10(12)14)6-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H2,12,14)
InChIKey: RIKLZHNBGITIMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(CN(C)CC(N)=O)ccc1
OpenEye OEToolkits 2.0.7CN(Cc1cccc(c1)Cl)CC(=O)N
CACTVS 3.385CN(CC(N)=O)Cc1cccc(Cl)c1
Name:N~2~-[(3-chlorophenyl)methyl]-N~2~-methylglycinamide
ChEMBL: CHEMBL4542994
ZINC: ZINC000006975734
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).