BioLiP

PDB

BioLiP

PDB CCD ID:

NDT

Number of entries in BioLiP:

Chemical formula:

C14 H13 B N2 O3 S

InChI:

InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3

InChIKey:

UQIDNSKBUXCODH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O
OpenEye OEToolkits 1.5.0	B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O
CACTVS 3.341	Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
ACDLabs 10.04	O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C

Name:

2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

ChEMBL:

CHEMBL168634

DrugBank:

DB08265

ZINC:

ZINC000169748506

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).