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BioLiP

PDB CCD ID: XZ2
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl F N2 O5 S
InChI: InChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3
InChIKey: AUHJAAAKTCEGOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)[S](=O)(=O)c1cc(O)c(O)c2C(=O)N(Cc3ccc(F)c(Cl)c3)Cc12
OpenEye OEToolkits 1.7.6CN(C)S(=O)(=O)c1cc(c(c2c1CN(C2=O)Cc3ccc(c(c3)Cl)F)O)O
ACDLabs 12.01O=S(=O)(c2cc(O)c(O)c1C(=O)N(Cc12)Cc3ccc(F)c(Cl)c3)N(C)C
Name:2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
ZINC: ZINC000095921389
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)(download the PDF file).
  • 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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