Chemical Components in the PDB

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IJC : Summary

Code

IJC

One-letter code

X

Molecule name

2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(4-chloranyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

Formula

C13 H11 Cl N4 O6 S

Formal charge

0

Molecular weight

386.768 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(O)=O)n1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)Cl
Canonical SMILES CACTVS 3.385 COc1cc(Cl)nc(NC(=O)N[S](=O)(=O)c2ccccc2C(O)=O)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)Cl

IUPAC InChI

InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)

IUPAC InChI key

RIUXZHMCCFLRBI-UHFFFAOYSA-N
IJC

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-05

Last modified at

2023-07-14

Status

Released

Obsoleted

Not Assigned