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BioLiP Library

PDB CCD ID: XSM
Number of entries in BioLiP: 1
Chemical formula: C8 H14 B N3 O4
InChI: InChI=1S/C8H14BN3O4/c13-8(14)7(1-2-9(15)16)11-4-6-3-10-5-12-6/h3,5,7,11,15-16H,1-2,4H2,(H,10,12)(H,13,14)/t7-/m1/s1
InChIKey: JBISBMUZBNLAPG-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(ncn1)CNC(C(O)=O)CCB(O)O
OpenEye OEToolkits 2.0.7B(CC[C@H](C(=O)O)NCc1c[nH]cn1)(O)O
CACTVS 3.385OB(O)CC[C@@H](NCc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 2.0.7B(CCC(C(=O)O)NCc1c[nH]cn1)(O)O
CACTVS 3.385OB(O)CC[CH](NCc1c[nH]cn1)C(O)=O
Name:(2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid
ChEMBL: CHEMBL5219273
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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