SEQ2FUN

BioLiP

PDB CCD ID: NI0
Number of entries in BioLiP: 1
Chemical formula: C22 H32 N4 O4 S
InChI: InChI=1S/C22H32N4O4S/c1-5-14-30-20-9-8-16(31(28,29)26-12-10-25(4)11-13-26)15-18(20)21-23-19(7-3)17(6-2)22(27)24-21/h8-9,15H,5-7,10-14H2,1-4H3,(H,23,24,27)
InChIKey: FJJLJIBQQGUEHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)S(=O)(=O)N3CCN(CC3)C
CACTVS 3.370CCCOc1ccc(cc1C2=NC(=C(CC)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
ACDLabs 12.01O=S(=O)(c2cc(C1=NC(=C(C(=O)N1)CC)CC)c(OCCC)cc2)N3CCN(C)CC3
Name:5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
ChEMBL: CHEMBL2180945
ZINC: ZINC000095577125
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).