SEQ2FUN

BioLiP

PDB CCD ID: 0S7
Number of entries in BioLiP: 2
Chemical formula: C15 H16 Br N7
InChI: InChI=1S/C15H16BrN7/c1-10-7-13(23-22-10)20-14-12(16)9-19-15(21-14)18-6-4-11-3-2-5-17-8-11/h2-3,5,7-9H,4,6H2,1H3,(H3,18,19,20,21,22,23)
InChIKey: UOHJGIQDKUHCQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C
CACTVS 3.370Cc1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br
OpenEye OEToolkits 1.7.6Cc1cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br
Name:5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL2088089
ZINC: ZINC000084740048
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).