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BioLiP

PDB CCD ID: IB
Number of entries in BioLiP: 0
Chemical formula: C26 H26 I N6 O
InChI: InChI=1S/C26H25IN6O/c1-32-9-11-33(12-10-32)18-5-7-21-23(15-18)31-26(29-21)17-3-6-20-22(14-17)30-25(28-20)16-4-8-24(34-2)19(27)13-16/h3-8,13-15H,9-12H2,1-2H3,(H,28,30)(H,29,31)/p+1
InChIKey: SPTCBHDLCJPQQB-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CC[NH+](C)CC6
ACDLabs 10.04Ic1c(OC)ccc(c1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6
OpenEye OEToolkits 1.5.0C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(c(c6)I)OC
Name:2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
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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