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BioLiP

PDB CCD ID: 2GK
Number of entries in BioLiP: 2
Chemical formula: C11 H9 B O4 S
InChI: InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
InChIKey: IYRVQPJBSDCZBO-AATRIKPKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(O)c1sc2ccccc2c1/C=C/C(O)=O
OpenEye OEToolkits 1.7.6B(c1c(c2ccccc2s1)C=CC(=O)O)(O)O
ACDLabs 12.01O=C(O)\C=C\c1c2ccccc2sc1B(O)O
OpenEye OEToolkits 1.7.6B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O
CACTVS 3.385OB(O)c1sc2ccccc2c1C=CC(O)=O
Name:(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
ChEMBL: CHEMBL3286879
ZINC: ZINC000221721124
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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