SEQ2FUN

BioLiP

PDB CCD ID: Q5F
Number of entries in BioLiP: 2
Chemical formula: C14 H14 Cl N O2 S
InChI: InChI=1S/C14H14ClNO2S/c1-10-9-11(15)4-5-12(10)18-7-6-16-14(17)13-3-2-8-19-13/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKey: RULQUKFOBAPKKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCCNC(=O)c2cccs2)Cl
CACTVS 3.385Cc1cc(Cl)ccc1OCCNC(=O)c2sccc2
ACDLabs 12.01C(COc1c(C)cc(cc1)Cl)NC(c2sccc2)=O
Name:N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide
ZINC: ZINC000003671497
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).