BioLiP

PDB

BioLiP

PDB CCD ID:

HM4

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O3 S

InChI:

InChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

InChIKey:

QBMYJIFXSXKPFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2sccn2
ACDLabs 10.04	O=C(c1ncccc1NC(=O)OC(C)(C)C)Nc2nccs2
OpenEye OEToolkits 1.5.0	CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2nccs2

Name:

TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE

ChEMBL:

CHEMBL327579

DrugBank:

DB07902

ZINC:

ZINC000013521832

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).