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BioLiP

PDB CCD ID: S2B
Number of entries in BioLiP: 2
Chemical formula: C16 H12 B2 O8
InChI: InChI=1S/C16H12B2O8/c19-15-11-7-9(3-5-13(11)17(21,22)25-15)1-2-10-4-6-14-12(8-10)16(20)26-18(14,23)24/h1-8,21-24H/q-2/b2-1+
InChIKey: SFTURCQVILCIEC-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
OpenEye OEToolkits 2.0.7[B-]1(c2ccc(cc2C(=O)O1)C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O
CACTVS 3.385O[B-]1(O)OC(=O)c2cc(/C=C/c3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
OpenEye OEToolkits 2.0.7[B-]1(c2ccc(cc2C(=O)O1)/C=C/c3ccc4c(c3)C(=O)O[B-]4(O)O)(O)O
Name:3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
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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