BioLiP

PDB

BioLiP

PDB CCD ID:

A1J

Number of entries in BioLiP:

Chemical formula:

C9 H13 B N O9 P S

InChI:

InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17)

InChIKey:

SEUMVDPBYULKQH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O
CACTVS 3.385	OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)O[P](O)(O)=O
ACDLabs 12.01	c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O

Name:

3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid

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).