BioLiP

PDB

BioLiP

PDB CCD ID:

45J

Number of entries in BioLiP:

Chemical formula:

C6 H6 B Cl N2 O S

InChI:

InChI=1S/C6H6BClN2OS/c1-10-7(11)5-4(2-3-12-5)6(8)9-10/h2-3,11H,1H3

InChIKey:

UKYMGRYWPUJEOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	B1(c2c(ccs2)C(=NN1C)Cl)O
ACDLabs 12.01	ClC1=NN(B(O)c2sccc12)C
CACTVS 3.385	CN1N=C(Cl)c2ccsc2B1O

Name:

4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol

ZINC:

ZINC000196084237

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).