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BioLiP

PDB CCD ID: V5E
Number of entries in BioLiP: 2
Chemical formula: C20 H24 Br N7 O
InChI: InChI=1S/C20H24BrN7O/c21-18-12-24-20(27-19(18)23-5-4-17-11-22-14-25-17)26-16-3-1-2-15(10-16)13-28-6-8-29-9-7-28/h1-3,10-12,14H,4-9,13H2,(H,22,25)(H2,23,24,26,27)
InChIKey: IOYFYUOBKSQTFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[nH]3)Br)CN4CCOCC4
Name:5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;
5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;
57593528
ChEMBL: CHEMBL5088930
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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