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BioLiP

PDB CCD ID: NXQ
Number of entries in BioLiP: 1
Chemical formula: C17 H17 F N O5 S
InChI: InChI=1S/C17H17FNO5S/c1-25(23)13-4-2-3-11(7-13)9-19-17(22)14-6-5-12(18)8-15(14)24-10-16(20)21/h2-8,23H,9-10H2,1H3,(H,19,22)(H,20,21)/q-1
InChIKey: QWECZCOMCCHXGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[S-](c1cccc(c1)CNC(=O)c2ccc(cc2OCC(=O)O)F)O
CACTVS 3.385C[S@-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
CACTVS 3.385C[S-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
Name:2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid
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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