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BioLiP

PDB CCD ID: X8A
Number of entries in BioLiP: 5
Chemical formula: C14 H30 B N2 O5
InChI: InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
InChIKey: XUSDRKPOXSYXRQ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
ACDLabs 12.01O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
CACTVS 3.370CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)NC)(O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCN1CCCCC1)(C(=O)O)NC)(O)(O)O
Name:[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
ZINC: ZINC000206367263
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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