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BioLiP

PDB CCD ID: IBB
Number of entries in BioLiP: 0
Chemical formula: C23 H20 N6 O
InChI: InChI=1S/C23H20N6O/c30-16-5-1-13(2-6-16)22-26-17-8-4-15(12-20(17)28-22)23-27-18-7-3-14(11-19(18)29-23)21-24-9-10-25-21/h1-8,11-12,21,24-25,30H,9-10H2,(H,26,28)(H,27,29)
InChIKey: SOARWAXWPUGSQA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6
ACDLabs 10.04Oc1ccc(cc1)c3nc2ccc(cc2n3)c4nc5c(n4)cc(cc5)C6NCCN6
OpenEye OEToolkits 1.5.0c1cc(ccc1c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6)O
Name:5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE
ZINC: ZINC000019321408
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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