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- ChemComp-QOA: N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: QOA
NameName: N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C15H15FIN3O3 / Number of atoms: 38 / Formula weight: 431.201 / Formal charge: 0
Others

6v30
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QOA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V30
History
Create componentDec 2, 2019
Initial releaseDec 2, 2020
Modify synonymsMar 12, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
OpenEye OEToolkits 2.0.7c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03VIUAUNHCRHHYNE-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(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

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PDB entries

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PDB-7m0w:
Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Pimasertib

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