Chemical Components in the PDB

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HKT : Summary

Code

HKT

One-letter code

X

Molecule name

1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine

Synonyms

Vonoprazan

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine

Formula

C17 H16 F N3 O2 S

Formal charge

0

Molecular weight

345.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
SMILES OpenEye OEToolkits 2.0.6 CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F
Canonical SMILES CACTVS 3.385 CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F

IUPAC InChI

InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

IUPAC InChI key

BFDBKMOZYNOTPK-UHFFFAOYSA-N
HKT

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned