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BioLiP

PDB CCD ID: 03J
Number of entries in BioLiP: 0
Chemical formula: C19 H16 O2 S
InChI: InChI=1S/C19H16O2S/c20-19(21)11-8-14-6-9-16(10-7-14)18-12-17(13-22-18)15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11H2,(H,20,21)
InChIKey: CZIRGEGHXBDKME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)O
ACDLabs 12.01O=C(O)CCc3ccc(c2scc(c1ccccc1)c2)cc3
Name:3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
ZINC: ZINC000098207754
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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