SEQ2FUN

BioLiP

PDB CCD ID: TMU
Number of entries in BioLiP: 2
Chemical formula: C12 H12 N4 O4 S
InChI: InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ncc(s1)[N+]([O-])=O)NCc2ccc(OC)cc2
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CNC(=O)Nc2ncc(s2)[N+](=O)[O-]
CACTVS 3.341COc1ccc(CNC(=O)Nc2sc(cn2)[N+]([O-])=O)cc1
Name:N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA
ChEMBL: CHEMBL259850
DrugBank: DB01950
ZINC: ZINC000003818778
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).