BioLiP

PDB

BioLiP

PDB CCD ID:

CT4

Number of entries in BioLiP:

Chemical formula:

C6 H8 Cl N5 O2 S

InChI:

InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

InChIKey:

PGOOBECODWQEAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl
CACTVS 3.341	CNC(/NCc1sc(Cl)nc1)=N\[N+]([O-])=O
CACTVS 3.341	CNC(NCc1sc(Cl)nc1)=N[N+]([O-])=O
OpenEye OEToolkits 1.5.0	CNC(=N[N+](=O)[O-])NCc1cnc(s1)Cl
ACDLabs 10.04	Clc1ncc(s1)CN/C(=N/[N+]([O-])=O)NC

Name:

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

ChEMBL:

CHEMBL259727

ZINC:

ZINC000013827936

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).