Chemical Components in the PDB

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6R5 : Summary

Code

6R5

One-letter code

X

Molecule name

methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate

Formula

C12 H14 N4 O7 S2

Formal charge

0

Molecular weight

390.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O
SMILES OpenEye OEToolkits 2.0.5 Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C
Canonical SMILES CACTVS 3.385 COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C

IUPAC InChI

InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)

IUPAC InChI key

XSKZXGDFSCCXQX-UHFFFAOYSA-N
6R5

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-27

Last modified at

2017-02-03

Status

Released

Obsoleted

Not Assigned