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BioLiP

PDB CCD ID: S1K
Number of entries in BioLiP: 1
Chemical formula: C16 H15 B O5
InChI: InChI=1S/C16H15BO5/c18-16(19)9-15-13-8-12(6-7-14(13)17(20)22-15)21-10-11-4-2-1-3-5-11/h1-8,15,20H,9-10H2,(H,18,19)/t15-/m0/s1
InChIKey: HVZSXJPAWAMXTG-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(c2ccc(cc2[C@@H](O1)CC(=O)O)OCc3ccccc3)O
CACTVS 3.385OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc12
OpenEye OEToolkits 2.0.7B1(c2ccc(cc2C(O1)CC(=O)O)OCc3ccccc3)O
CACTVS 3.385OB1O[C@@H](CC(O)=O)c2cc(OCc3ccccc3)ccc12
Name:2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid;
2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid
ChEMBL: CHEMBL5086425
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)(download the PDF file).
  • 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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