SEQ2FUN

BioLiP

PDB CCD ID: KWA
Number of entries in BioLiP: 2
Chemical formula: C12 H11 Cl2 N O
InChI: InChI=1S/C12H11Cl2NO/c1-15-7-11-2-3-12(16-11)8-4-9(13)6-10(14)5-8/h2-6,15H,7H2,1H3
InChIKey: KVRNDHJOFNNVSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNCc1ccc(o1)c2cc(cc(c2)Cl)Cl
CACTVS 3.385CNCc1oc(cc1)c2cc(Cl)cc(Cl)c2
ACDLabs 12.01c2(cc(c1ccc(CNC)o1)cc(c2)Cl)Cl
Name:1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine
ChEMBL: CHEMBL4567983
ZINC: ZINC000004942887
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).