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BioLiP

PDB CCD ID: A1LXG
Number of entries in BioLiP: 2
Chemical formula: C14 H17 B N O6
InChI: InChI=1S/C14H17BNO6/c1-8(14(17)18)4-13-11-3-2-9(21-10-6-16-7-10)5-12(11)15(19,20)22-13/h2-3,5,10,13,16,19-20H,1,4,6-7H2,(H,17,18)/q-1/t13-/m1/s1
InChIKey: JUFYVFSDLSYUPR-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OC3CNC3)(O)O
CACTVS 3.385OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cc(OC3CNC3)ccc12
CACTVS 3.385OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cc(OC3CNC3)ccc12
OpenEye OEToolkits 2.0.7[B-]1(c2cc(ccc2C(O1)CC(=C)C(=O)O)OC3CNC3)(O)O
Name:2-[[(3~{R})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid
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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