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BioLiP

PDB CCD ID: YK4
Number of entries in BioLiP: 4
Chemical formula: C22 H23 Br N6 O2
InChI: InChI=1S/C22H23BrN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKey: SDKKHBKWXKHEHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4Br)n3
OpenEye OEToolkits 2.0.7CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4Br)C(=O)N)OC
ACDLabs 12.01Brc1ccccc1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
Name:4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
ChEMBL: CHEMBL4863492
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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