Chemical Components in the PDB

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CT4 : Summary

Code

CT4

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
OpenEye OEToolkits 1.5.0 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitro-guanidine

Formula

C6 H8 Cl N5 O2 S

Formal charge

0

Molecular weight

249.678 Da

SMILES

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

IUPAC 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)

IUPAC InChI key

PGOOBECODWQEAB-UHFFFAOYSA-N
CT4

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned