BioLiP

PDB

BioLiP

PDB CCD ID:

9W6

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 O4 S2

InChI:

InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)

InChIKey:

JCOQDKZVKXILLW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(C(OCC)=O)C(=O)c1ccsc1NC(c3sc2ccncc2n3)=O
OpenEye OEToolkits 2.0.6	CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3cnccc3s2
CACTVS 3.385	CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccncc3n2

Name:

ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate

ChEMBL:

CHEMBL4447540

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).