BioLiP

PDB

BioLiP

PDB CCD ID:

CXB

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O
CACTVS 3.341	CO\N=C(/C(=O)NCB(O)O)c1csc(N)n1
ACDLabs 10.04	O=C(C(=N\OC)/c1nc(sc1)N)NCB(O)O
OpenEye OEToolkits 1.5.0	B(CNC(=O)C(=NOC)c1csc(n1)N)(O)O
CACTVS 3.341	CON=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, Lydia 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).