SEQ2FUN

BioLiP

PDB CCD ID: U53
Number of entries in BioLiP: 3
Chemical formula: C16 H16 N2 O3 S
InChI: InChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
InChIKey: TZDUQSHGGUOAJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
OpenEye OEToolkits 2.0.5CCOC(=O)c1cnc2ccc(cc2c1SCCC#N)OC
Name:ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
ChEMBL: CHEMBL2036502
ZINC: ZINC000084738748
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).