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BioLiP

PDB CCD ID: 1EE
Number of entries in BioLiP: 3
Chemical formula: C13 H28 B N2 O6
InChI: InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
InChIKey: BEHPULZVRPBIEQ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(CCN1CC[CH](O)CC1)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
ACDLabs 12.01O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCCC(CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
Name:[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
ZINC: ZINC000206367558
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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