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BioLiP

PDB CCD ID: 59G
Number of entries in BioLiP: 1
Chemical formula: C28 H21 Cl2 N O4 S
InChI: InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
InChIKey: UOKYTFQFOMGREX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)scc5C(=O)O
CACTVS 3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)cccc5Cl
ACDLabs 12.01Clc1cccc(Cl)c1c2noc(c2COc5ccc(c4ccc3c(scc3C(=O)O)c4)cc5)C(C)C
Name:6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
ChEMBL: CHEMBL1834968
ZINC: ZINC000072122925
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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