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BioLiP

PDB CCD ID: QNA
Number of entries in BioLiP: 4
Chemical formula: C10 H9 B F O5
InChI: InChI=1S/C10H9BFO5/c12-7-2-1-4-5-3-6(5)11(15,16)17-9(4)8(7)10(13)14/h1-2,5-6,15-16H,3H2,(H,13,14)/q-1/t5-,6-/m1/s1
InChIKey: RYSXSDTTWIWNFW-PHDIDXHHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1c(F)ccc2[C@H]3C[C@H]3[B-](O)(O)Oc12
OpenEye OEToolkits 2.0.7[B-]1(C2CC2c3ccc(c(c3O1)C(=O)O)F)(O)O
CACTVS 3.385OC(=O)c1c(F)ccc2[CH]3C[CH]3[B-](O)(O)Oc12
OpenEye OEToolkits 2.0.7[B-]1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)(O)O
Name:(1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic 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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