Chemical Components in the PDB

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KV0 : Summary

Code

KV0

One-letter code

X

Molecule name

4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid

Formula

C11 H6 F I2 N O3

Formal charge

0

Molecular weight

472.978 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O
SMILES OpenEye OEToolkits 2.0.7 c1cn(cc1F)c2c(cc(c(c2I)O)C(=O)O)I
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cn(cc1F)c2c(cc(c(c2I)O)C(=O)O)I

IUPAC InChI

InChI=1S/C11H6FI2NO3/c12-5-1-2-15(4-5)9-7(13)3-6(11(17)18)10(16)8(9)14/h1-4,16H,(H,17,18)

IUPAC InChI key

TWCNCDUFQCXOKF-UHFFFAOYSA-N
KV0

wwPDB Information

Atom count

24 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-07

Last modified at

2022-11-25

Status

Released

Obsoleted

Not Assigned