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BioLiP

PDB CCD ID: CT4
Number of entries in BioLiP: 20
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl
CACTVS 3.341CNC(/NCc1sc(Cl)nc1)=N\[N+]([O-])=O
CACTVS 3.341CNC(NCc1sc(Cl)nc1)=N[N+]([O-])=O
OpenEye OEToolkits 1.5.0CNC(=N[N+](=O)[O-])NCc1cnc(s1)Cl
ACDLabs 10.04Clc1ncc(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, Peter L 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).

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