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BioLiP

PDB CCD ID: 5AB
Number of entries in BioLiP: 2
Chemical formula: C7 H17 B N O5
InChI: InChI=1S/C7H17BNO5/c1-7(9,6(10)11)4-2-3-5-8(12,13)14/h12-14H,2-5,9H2,1H3,(H,10,11)/q-1/t7-/m0/s1
InChIKey: QCQHNLBDTJIODE-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@](N)(CCCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 1.7.2[B-](CCCC[C@@](C)(C(=O)O)N)(O)(O)O
CACTVS 3.370C[C](N)(CCCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 1.7.2[B-](CCCCC(C)(C(=O)O)N)(O)(O)O
ACDLabs 12.01O=C(O)C(N)(CCCC[B-](O)(O)O)C
Name:[(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate
ZINC: ZINC000198683854
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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