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BioLiP

PDB CCD ID: 0S8
Number of entries in BioLiP: 2
Chemical formula: C16 H20 Br N7 O2
InChI: InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKey: GRMVXENVVBTWDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br
CACTVS 3.370COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
ACDLabs 12.01Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC
Name:5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL2088093
ZINC: ZINC000084731069
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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