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BioLiP

PDB CCD ID: AQ8
Number of entries in BioLiP: 2
Chemical formula: C25 H26 Cl N3 O
InChI: InChI=1S/C25H26ClN3O/c1-3-18-7-4-5-8-19(18)20-12-11-17(15-21(20)26)16-27-14-13-24-28-22-9-6-10-23(30-2)25(22)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)
InChIKey: BBCQBZAKORODMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c4n3)OC
CACTVS 3.385CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
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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