SEQ2FUN

BioLiP

PDB CCD ID: QBY
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N2 O3 S
InChI: InChI=1S/C23H24N2O3S/c1-2-29-22-19-14-18(28-16-17-6-4-3-5-7-17)8-9-21(19)24-15-20(22)23(26)25-10-12-27-13-11-25/h3-9,14-15H,2,10-13,16H2,1H3
InChIKey: INDSTSRQMXNXSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4
OpenEye OEToolkits 1.7.6CCSc1c2cc(ccc2ncc1C(=O)N3CCOCC3)OCc4ccccc4
Name:6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)
ChEMBL: CHEMBL4161807
ZINC: ZINC000584905656
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).