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BioLiP

PDB CCD ID: 7YG
Number of entries in BioLiP: 3
Chemical formula: C20 H23 N7 O3 S
InChI: InChI=1S/C20H23N7O3S/c1-27(2)11-10-24-31(29,30)16-7-5-14(6-8-16)17-13-23-19(21)18(26-17)20(28)25-15-4-3-9-22-12-15/h3-9,12-13,24H,10-11H2,1-2H3,(H2,21,23)(H,25,28)
InChIKey: HULMMZPBCUBDJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3
OpenEye OEToolkits 1.9.2CN(C)CCNS(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3cccnc3)N
ACDLabs 12.01O=C(c1nc(cnc1N)c2ccc(cc2)S(=O)(=O)NCCN(C)C)Nc3cccnc3
Name:3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
ChEMBL: CHEMBL2177166
ZINC: ZINC000095573432
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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