BioLiP

PDB

BioLiP

PDB CCD ID:

NTI

Number of entries in BioLiP:

Chemical formula:

C12 H9 N3 O5 S

InChI:

InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

InChIKey:

YQNQNVDNTFHQSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-]
CACTVS 3.370	CC(=O)Oc1ccccc1C(=O)Nc2sc(cn2)[N+]([O-])=O
ACDLabs 12.01	O=C(Nc1ncc(s1)[N+]([O-])=O)c2ccccc2OC(=O)C

Name:

2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

ChEMBL:

CHEMBL1401

DrugBank:

DB00507

ZINC:

ZINC000003956788

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).