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BioLiP

PDB CCD ID: 0IZ
Number of entries in BioLiP: 6
Chemical formula: C13 H27 B N3 O6
InChI: InChI=1S/C13H27BN3O6/c1-7(2)10(15)12(18)17-9-6-16-11(13(19)20)8(9)4-3-5-14(21,22)23/h7-11,16,21-23H,3-6,15H2,1-2H3,(H,17,18)(H,19,20)/q-1/t8-,9+,10+,11+/m1/s1
InChIKey: BIHQJUDSCKNIPN-RCWTZXSCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-](CCCC1C(CNC1C(=O)O)NC(=O)C(C(C)C)N)(O)(O)O
CACTVS 3.385CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O
ACDLabs 12.01O=C(NC1CNC(C1CCC[B-](O)(O)O)C(=O)O)C(N)C(C)C
OpenEye OEToolkits 2.0.7[B-](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)NC(=O)[C@H](C(C)C)N)(O)(O)O
CACTVS 3.385CC(C)[CH](N)C(=O)N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O
Name:3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
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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