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BioLiP

PDB CCD ID: 7ZB
Number of entries in BioLiP: 2
Chemical formula: C26 H27 Br N6
InChI: InChI=1S/C26H27BrN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
InChIKey: HBUQVVXVMAKZEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cc(cc(C)c1)Nc1nccc(n1)c1c(ncn1C1CCNCC1)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)Br)C
CACTVS 3.385Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(Br)cc4)C5CCNCC5)c1
Name:4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
ChEMBL: CHEMBL5081513
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)(download the PDF file).
  • 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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