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BioLiP

PDB CCD ID: AVK
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl N3
InChI: InChI=1S/C18H18ClN3/c19-17-12-14(13-20-9-8-18-21-10-11-22-18)6-7-16(17)15-4-2-1-3-5-15/h1-7,10-12,20H,8-9,13H2,(H,21,22)
InChIKey: HVVNUZVTSIFMPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3
CACTVS 3.385Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3
Name:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-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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