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BioLiP

PDB CCD ID: ORJ
Number of entries in BioLiP: 16
Chemical formula: C16 H13 F N2 O3 S
InChI: InChI=1S/C16H13FN2O3S/c1-18-15(21)6-9-2-4-11(8-13(9)20)22-16-19-12-5-3-10(17)7-14(12)23-16/h2-5,7-8,20H,6H2,1H3,(H,18,21)
InChIKey: VNVALNOVDDOJNH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)Cc1ccc(cc1O)Oc2nc3ccc(cc3s2)F
ACDLabs 12.01n2c(Oc1cc(c(CC(NC)=O)cc1)O)sc3c2ccc(c3)F
CACTVS 3.385CNC(=O)Cc1ccc(Oc2sc3cc(F)ccc3n2)cc1O
Name:2-{4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl}-N-methylacetamide
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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