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BioLiP

PDB CCD ID: 4U7
Number of entries in BioLiP: 2
Chemical formula: C7 H15 B F2 N O5
InChI: InChI=1S/C7H15BF2NO5/c9-5(10)7(11,6(12)13)3-1-2-4-8(14,15)16/h5,14-16H,1-4,11H2,(H,12,13)/q-1/t7-/m1/s1
InChIKey: MBESMFYYLXWNTB-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2[B-](CCCCC(C(F)F)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(C(F)F)C(O)=O
ACDLabs 12.01FC(F)C(N)(C(=O)O)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.2[B-](CCCC[C@@](C(F)F)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(C(F)F)C(O)=O
Name:[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
ZINC: ZINC000198683884
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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