SEQ2FUN

BioLiP

PDB CCD ID: 5QG
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N3 O2 S
InChI: InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3
InChIKey: CITLGGQQUFMBKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
OpenEye OEToolkits 2.0.4CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C
Name:3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
ChEMBL: CHEMBL3401827
ZINC: ZINC000019946897
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).