BioLiP

PDB

BioLiP

PDB CCD ID:

Z62

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O3 S

InChI:

InChI=1S/C13H12N4O3S/c1-2-6-15-13-16-12(14)11(21-13)10(18)8-4-3-5-9(7-8)17(19)20/h2-5,7H,1,6,14H2,(H,15,16)

InChIKey:

LDOOUPSIRAPDLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC\C=C
OpenEye OEToolkits 1.7.0	C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N
CACTVS 3.370	Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O

Name:

[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone

ChEMBL:

CHEMBL2377863

ZINC:

ZINC000002379970

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).