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BioLiP

PDB CCD ID: XFP
Number of entries in BioLiP: 6
Chemical formula: C9 H19 B N O5
InChI: InChI=1S/C9H19BNO5/c12-9(13)8-7(4-2-6-11-8)3-1-5-10(14,15)16/h7-8,11,14-16H,1-6H2,(H,12,13)/q-1/t7-,8+/m1/s1
InChIKey: WAXQJKOVLQGAHJ-SFYZADRCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(C1C(CCCN1)CCC[B-](O)(O)O)=O
OpenEye OEToolkits 2.0.7[B-](CCCC1CCCNC1C(=O)O)(O)(O)O
CACTVS 3.385OC(=O)[CH]1NCCC[CH]1CCC[B-](O)(O)O
OpenEye OEToolkits 2.0.7[B-](CCC[C@@H]1CCCN[C@@H]1C(=O)O)(O)(O)O
CACTVS 3.385OC(=O)[C@H]1NCCC[C@H]1CCC[B-](O)(O)O
Name:3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
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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