BioLiP

PDB

BioLiP

PDB CCD ID:

1W6

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O4 S2

InChI:

InChI=1S/C16H13N3O4S2/c1-2-23-16(22)19-12(20)9-7-8-24-14(9)18-13(21)15-17-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,18,21)(H,19,20,22)

InChIKey:

ISNBJLXHBBZKSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
ACDLabs 12.01	O=C(OCC)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
CACTVS 3.385	CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccccc3n2

Name:

ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate

ChEMBL:

CHEMBL3262462

ZINC:

ZINC000004275787

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).