SEQ2FUN

BioLiP

PDB CCD ID: 2K7
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N7 O3
InChI: InChI=1S/C22H25N7O3/c1-14-10-17(32-29-14)13-24-22-23-9-8-20(26-22)25-21-12-16(27-28-21)6-4-15-5-7-18(30-2)19(11-15)31-3/h5,7-12H,4,6,13H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKey: YLSKPWFLSHNDEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1ccc(cc1OC)CCc2nnc(c2)Nc3nc(ncc3)NCc4onc(c4)C)C
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2nccc(n2)Nc3cc(n[nH]3)CCc4ccc(c(c4)OC)OC
CACTVS 3.385COc1ccc(CCc2cc([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC
Name:N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3109570
ZINC: ZINC000095921114

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).