SEQ2FUN

BioLiP

PDB CCD ID: G8E
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N6 O4 S
InChI: InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)
InChIKey: XNDBMYMVADOBNP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cnc1)NC(=O)c2c(ncc(n2)c3ccc(cc3)S(=O)(=O)N4CCOCC4)N
CACTVS 3.385Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4
Name:3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide
ChEMBL: CHEMBL2177165
ZINC: ZINC000038469830
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).