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H4V : Summary

Code

H4V

One-letter code

X

Molecule name

methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
OpenEye OEToolkits 2.0.6 methyl 2-[(4-iodanyl-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate

Formula

C14 H13 I N4 O6 S

Formal charge

0

Molecular weight

492.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1cc(nc(n1)NC(=O)NS(=O)(c2ccccc2C(OC)=O)=O)OC
SMILES CACTVS 3.385 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2
SMILES OpenEye OEToolkits 2.0.6 COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I
Canonical SMILES CACTVS 3.385 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I

IUPAC InChI

InChI=1S/C14H13IN4O6S/c1-24-11-7-10(15)16-13(17-11)18-14(21)19-26(22,23)9-6-4-3-5-8(9)12(20)25-2/h3-7H,1-2H3,(H2,16,17,18,19,21)

IUPAC InChI key

BVAUTKRGQQEKQM-UHFFFAOYSA-N
H4V

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned