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BioLiP Library

PDB CCD ID: AU2
Number of entries in BioLiP: 3
Chemical formula: C22 H20 Cl2 N3
InChI: InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1
InChIKey: VTNLFGBARUUNPG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3)Cl
CACTVS 3.385Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
Name:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
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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