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BioLiP

PDB CCD ID: R7L
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N4 O6 S
InChI: InChI=1S/C20H20N4O6S/c1-27-14-6-4-7-15(28-2)19(14)31(25,26)23-20-18-16(29-3)10-13(11-17(18)30-22-20)12-24-9-5-8-21-24/h4-11H,12H2,1-3H3,(H,22,23)
InChIKey: VNSQFPFWUAZOTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1S(=O)(=O)Nc2c3c(cc(cc3OC)Cn4cccn4)on2)OC
CACTVS 3.385COc1cc(Cn2cccn2)cc3onc(N[S](=O)(=O)c4c(OC)cccc4OC)c13
ACDLabs 12.01COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(cc(OC)c21)Cn1cccn1
Name:2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
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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