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BioLiP

PDB CCD ID: RM9
Number of entries in BioLiP: 5
Chemical formula: C10 H8 B F O4
InChI: InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
InChIKey: KOHUFVUIYUCFNG-PHDIDXHHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)O
ACDLabs 12.01B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O
OpenEye OEToolkits 2.0.7B1(C2CC2c3ccc(c(c3O1)C(=O)O)F)O
CACTVS 3.385OB1Oc2c(ccc(F)c2C(O)=O)[CH]3C[CH]13
CACTVS 3.385OB1Oc2c(ccc(F)c2C(O)=O)[C@H]3C[C@@H]13
Name:(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
ChEMBL: CHEMBL4633785
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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