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BioLiP

PDB CCD ID: CXB
Number of entries in BioLiP: 1
Chemical formula: C7 H11 B N4 O4 S
InChI: InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-
InChIKey: FMYGJTQJYFMFCR-XGICHPGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O
CACTVS 3.341CO\N=C(/C(=O)NCB(O)O)c1csc(N)n1
ACDLabs 10.04O=C(C(=N\OC)/c1nc(sc1)N)NCB(O)O
OpenEye OEToolkits 1.5.0B(CNC(=O)C(=NOC)c1csc(n1)N)(O)O
CACTVS 3.341CON=C(C(=O)NCB(O)O)c1csc(N)n1
Name:[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID
ChEMBL: CHEMBL227452
DrugBank: DB07599
ZINC: ZINC000169748500
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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