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BioLiP

PDB CCD ID: X7A
Number of entries in BioLiP: 10
Chemical formula: C13 H28 B N2 O5
InChI: InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1
InChIKey: SCRPJEVETAWLOZ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
ACDLabs 12.01O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
Name:[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
ZINC: ZINC000206367211
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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