SEQ2FUN

BioLiP

PDB CCD ID: WCS
Number of entries in BioLiP: 2
Chemical formula: C22 H30 N6 O3 S
InChI: InChI=1S/C22H30N6O3S/c1-27(2)13-6-16-31-19-9-7-18(8-10-19)20-17-21(26-22(25-20)32(3,29)30)23-11-4-14-28-15-5-12-24-28/h5,7-10,12,15,17H,4,6,11,13-14,16H2,1-3H3,(H,23,25,26)
InChIKey: MSIJJXOWLFOYIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCCOc1ccc(cc1)c2cc(nc(n2)S(=O)(=O)C)NCCCn3cccn3
CACTVS 3.385CN(C)CCCOc1ccc(cc1)c2cc(NCCCn3cccn3)nc(n2)[S](C)(=O)=O
ACDLabs 12.01c1(ccc(cc1)OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3cccn3
Name:6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
ChEMBL: CHEMBL4461619
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).