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BioLiP

PDB CCD ID: O90
Number of entries in BioLiP: 2
Chemical formula: C22 H21 Cl F3 N O4 S
InChI: InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 11.02O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)c(Cl)c3
CACTVS 3.352CCCc1c(OCCCSc2ccc(CC(O)=O)cc2Cl)ccc3c1onc3C(F)(F)F
OpenEye OEToolkits 1.7.0CCCc1c(ccc2c1onc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O
Name:{3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
ChEMBL: CHEMBL23296
ZINC: ZINC000003834054
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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