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BioLiP

PDB CCD ID: QFS
Number of entries in BioLiP: 1
Chemical formula: C9 H13 B O4
InChI: InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3
InChIKey: ZOVRPEMVSXQSPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1cccc(c1)OC)(O)OCCO
ACDLabs 12.01c1ccc(cc1B(OCCO)O)OC
CACTVS 3.385COc1cccc(c1)B(O)OCCO
Name:2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
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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