SEQ2FUN

BioLiP

PDB CCD ID: 6JV
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N6 O4 S
InChI: InChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32)
InChIKey: YTKZLQGZFHCSKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1CCN(CC1)CCCNC(=O)c2ccc(c(c2)OC)NC(=O)c3csc4c3N=CNC4=O
CACTVS 3.385COc1cc(ccc1NC(=O)c2csc3C(=O)NC=Nc23)C(=O)NCCCN4CCN(C)CC4
ACDLabs 12.01c14c(scc1C(=O)Nc2ccc(cc2OC)C(NCCCN3CCN(C)CC3)=O)C(=O)NC=N4
Name:N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
ChEMBL: CHEMBL3823335
ZINC: ZINC000584904960
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).