BioLiP

PDB

BioLiP

PDB CCD ID:

5BS

Number of entries in BioLiP:

Chemical formula:

C17 H16 N6 O3 S2

InChI:

InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)

InChIKey:

YRDHKIFCGOZTGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13
ACDLabs 12.01	c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C
OpenEye OEToolkits 1.9.2	CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C

Name:

4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide

ChEMBL:

CHEMBL4554938

ZINC:

ZINC000498035595

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).