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BioLiP

PDB CCD ID: AHK
Number of entries in BioLiP: 3
Chemical formula: C24 H25 Cl N3
InChI: InChI=1S/C24H24ClN3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25)16-26-14-13-24-27-22-9-5-6-10-23(22)28-24/h3-12,15,26H,2,13-14,16H2,1H3,(H,27,28)/p+1
InChIKey: KRBLCAFSNUMAQS-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n3)cc2Cl
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3
Name:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)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).
  • 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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