SEQ2FUN

BioLiP

PDB CCD ID: E5J
Number of entries in BioLiP: 2
Chemical formula: C26 H34 Cl N6 O2 P
InChI: InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N(C)C
ACDLabs 12.01C1N(CCC(N(C)C)C1)c2ccc(c(c2)OC)Nc4nc(Nc3c(P(C)(=O)C)cccc3)c(Cl)cn4
OpenEye OEToolkits 2.0.6CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4P(=O)(C)C)Cl
Name:5-chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3397300
ZINC: ZINC000089630357
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).