BioLiP

PDB

BioLiP

PDB CCD ID:

0ND

Number of entries in BioLiP:

Chemical formula:

C8 H9 B Cl N5 O4 S

InChI:

InChI=1S/C8H9BClN5O4S/c10-6-3-5(8-12-14-15-13-8)1-2-7(6)20(18,19)11-4-9(16)17/h1-3,11,16-17H,4H2,(H,12,13,14,15)

InChIKey:

NTFXGXIWMYOTKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	B(CNS(=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2)(O)O
ACDLabs 12.01	O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O
CACTVS 3.370	OB(O)CN[S](=O)(=O)c1ccc(cc1Cl)c2[nH]nnn2

Name:

[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid

ZINC:

ZINC000201939142

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).