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BioLiP

PDB CCD ID: 0OB
Number of entries in BioLiP: 0
Chemical formula: C11 H10 O2 S
InChI: InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
InChIKey: KWKJBEPHOXIJJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc2sc1ccccc1c2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(s2)CCC(=O)O
CACTVS 3.370OC(=O)CCc1sc2ccccc2c1
Name:3-(1-benzothiophen-2-yl)propanoic acid
ZINC: ZINC000039271437
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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