SEQ2FUN

BioLiP

PDB CCD ID: GR9
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N7 O3 S
InChI: InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
InChIKey: FHCSBLWRGCOVPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4cccnc4)N
ACDLabs 12.01O=S(=O)(c3ccc(c2nc(C(=O)Nc1cccnc1)c(nc2)N)cc3)N4CCN(C)CC4
Name:3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
ChEMBL: CHEMBL2177161
ZINC: ZINC000034299752
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).