Chemical Components in the PDB

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TE3 : Summary

Code

TE3

One-letter code

X

Molecule name

2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.7 2-cyclohexyl-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanamide

Formula

C10 H16 N4 O3 S2

Formal charge

0

Molecular weight

304.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(N)(=O)c1nnc(NC(=O)CC2CCCCC2)s1
SMILES CACTVS 3.385 N[S](=O)(=O)c1sc(NC(=O)CC2CCCCC2)nn1
SMILES OpenEye OEToolkits 2.0.7 C1CCC(CC1)CC(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1sc(NC(=O)CC2CCCCC2)nn1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCC(CC1)CC(=O)Nc2nnc(s2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C10H16N4O3S2/c11-19(16,17)10-14-13-9(18-10)12-8(15)6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,11,16,17)(H,12,13,15)

IUPAC InChI key

JUBREXAVHBVMRO-UHFFFAOYSA-N
TE3

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-21

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned