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BioLiP

PDB CCD ID: 19G
Number of entries in BioLiP: 12
Chemical formula: C20 H19 Cl O3 S
InChI: InChI=1S/C20H19ClO3S/c1-12-10-14(11-13(2)18(12)21)24-9-5-7-16-15-6-3-4-8-17(15)25-19(16)20(22)23/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H,22,23)
InChIKey: GFWMYYSJLSUPMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3c(cc(OCCCc1c2ccccc2sc1C(=O)O)cc3C)C
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O
CACTVS 3.370Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c1Cl
Name:3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
ChEMBL: CHEMBL2314173
ZINC: ZINC000095543913
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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