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BioLiP

PDB CCD ID: O9O
Number of entries in BioLiP: 1
Chemical formula: C23 H18 Cl N3 O3
InChI: InChI=1S/C23H18ClN3O3/c1-29-22-7-4-8-23(27-22)30-19-11-17(24)10-18(12-19)26-21(28)9-16-14-25-13-15-5-2-3-6-20(15)16/h2-8,10-14H,9H2,1H3,(H,26,28)
InChIKey: ZJXCDXGMXIYGBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc4c3cccc4
CACTVS 3.385COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1
ACDLabs 12.01COc1cccc(Oc2cc(NC(=O)Cc3cncc4ccccc43)cc(Cl)c2)n1
Name:N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
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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