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BioLiP

PDB CCD ID: HE8
Number of entries in BioLiP: 3
Chemical formula: C8 H18 B N2 O5
InChI: InChI=1S/C8H18BN2O5/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14,15)16/h6,11,14-16H,1-5,10H2,(H,12,13)/q-1/t6-,8-/m0/s1
InChIKey: JNNZQSJBRFVUJB-XPUUQOCRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@]1(CNC[C@@H]1CCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 2.0.6[B-](CCC[C@H]1CNC[C@]1(C(=O)O)N)(O)(O)O
OpenEye OEToolkits 2.0.6[B-](CCCC1CNCC1(C(=O)O)N)(O)(O)O
CACTVS 3.385N[C]1(CNC[CH]1CCC[B-](O)(O)O)C(O)=O
Name:3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
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)(download the PDF file).
  • 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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