Chemical Components in the PDB

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QOA : Summary

Code

QOA

One-letter code

X

Molecule name

N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-2,3-bis(oxidanyl)propyl]-3-[(2-fluoranyl-4-iodanyl-phenyl)amino]pyridine-4-carboxamide

Formula

C15 H15 F I N3 O3

Formal charge

0

Molecular weight

431.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2
SMILES CACTVS 3.385 OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O

IUPAC InChI

InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

IUPAC InChI key

VIUAUNHCRHHYNE-JTQLQIEISA-N
QOA

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-02

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned