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BioLiP

PDB CCD ID: JC7
Number of entries in BioLiP: 1
Chemical formula: C22 H25 F3 N2 O8 S
InChI: InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1
InChIKey: RPOJFLNPFLSKOB-QNDFHXLGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O
ACDLabs 12.01c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F
Name:N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
ChEMBL: CHEMBL4546725
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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