SEQ2FUN

BioLiP

PDB CCD ID: AZJ
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O5 S
InChI: InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
InChIKey: NEMHKCNXXRQYRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N
CACTVS 3.385CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3
ACDLabs 12.01O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc1C#N)C)CC2)Cc3ccccc3
Name:ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
ChEMBL: CHEMBL2419490
ZINC: ZINC000096283078
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).