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BioLiP

PDB CCD ID: E0Z
Number of entries in BioLiP: 2
Chemical formula: C27 H25 Cl N6 O3
InChI: InChI=1S/C27H25ClN6O3/c1-37-25-12-17(6-9-24(25)35)15-30-26(36)14-19-16-34(33-32-19)11-10-29-27-20-4-2-3-5-22(20)31-23-13-18(28)7-8-21(23)27/h2-9,12-13,16,35H,10-11,14-15H2,1H3,(H,29,31)(H,30,36)
InChIKey: UQMOCUNKULLJES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCNc3c4ccccc4nc5c3ccc(c5)Cl
CACTVS 3.385COc1cc(CNC(=O)Cc2cn(CCNc3c4ccccc4nc5cc(Cl)ccc35)nn2)ccc1O
Name:2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide
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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