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BioLiP

PDB CCD ID: TBZ
Number of entries in BioLiP: 0
Chemical formula: C32 H29 N8 O
InChI: InChI=1S/C32H28N8O/c1-41-23-7-2-18(3-8-23)30-34-24-9-4-19(14-27(24)37-30)31-35-25-10-5-20(15-28(25)38-31)32-36-26-11-6-22(16-29(26)39-32)40-13-12-21(33)17-40/h2-11,14-16,21H,12-13,17,33H2,1H3,(H,34,37)(H,35,38)(H,36,39)/p+1/t21-/m0/s1
InChIKey: MEDNUDGNJOXVKL-NRFANRHFSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CCC(C8)[NH3+]
CACTVS 3.341COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[CH]([NH3+])C8
CACTVS 3.341COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[C@H]([NH3+])C8
ACDLabs 10.04O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)c6nc7c(n6)cc(cc7)N8CCC(C8)[NH3+])C
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)[N@]8CC[C@@H](C8)[NH3+]
Name:2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE;
TRIBIZ;
TRIS(BENZIMIDAZOLE) DERIVATIVE
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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