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BioLiP

PDB CCD ID: 88M
Number of entries in BioLiP: 1
Chemical formula: C22 H24 F2 N2 O5 S
InChI: InChI=1S/C22H24F2N2O5S/c1-4-30-21-12-22(27)26(3)13-17(21)16-11-15(25-32(28,29)5-2)7-9-19(16)31-20-8-6-14(23)10-18(20)24/h6-13,25,28-29H,4-5H2,1-3H3
InChIKey: JZIKIYOQVHKWKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C
CACTVS 3.385CCOC1=CC(=O)N(C)C=C1c2cc(N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F
ACDLabs 12.01c1cc(c(cc1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc(cc3F)F
Name:5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
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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