BioLiP

PDB

BioLiP

PDB CCD ID:

Z68

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O3 S

InChI:

InChI=1S/C16H18N4O3S/c17-15-14(13(21)10-5-4-8-12(9-10)20(22)23)24-16(19-15)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,17H2,(H,18,19)

InChIKey:

FLLZFUOEZYWLNJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Nc1nc(NC2CCCCC2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)NC3CCCCC3)N
ACDLabs 12.01	[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC3CCCCC3

Name:

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

ZINC:

ZINC000095920697

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).