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BioLiP

PDB CCD ID: C6V
Number of entries in BioLiP: 4
Chemical formula: C25 H17 F3 O4 S
InChI: InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
InChIKey: SJXNPGGVGZXKKI-NYYWCZLTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(F)F)cc(cc2)F)cc4)=[C@H]C(=O)O
OpenEye OEToolkits 2.0.6CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O)O)F)(F)F
OpenEye OEToolkits 2.0.6CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F
CACTVS 3.385CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O)=O)cc4
CACTVS 3.385CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(/C=C/C(O)=O)cc4
Name:LSZ102;
(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
ChEMBL: CHEMBL4076124
DrugBank: DB15362
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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