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BioLiP

PDB CCD ID: IF8
Number of entries in BioLiP: 3
Chemical formula: C24 H25 Br N4 O
InChI: InChI=1S/C24H25BrN4O/c25-18-6-3-7-20-22(18)23(30)27-24-28(17-4-1-2-5-17)21-14-16(8-9-19(21)29(20)24)15-10-12-26-13-11-15/h3,6-9,14-15,17,26H,1-2,4-5,10-13H2
InChIKey: IGSBTSJQGYDNEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Br)C(=O)N=C3N2c4ccc(cc4N3C5CCCC5)C6CCNCC6
Name:4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one
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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