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- ChemComp-KUN: (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: KUN
NameName: (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid
Synonyms: TH9619

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Chemical information

Composition
Formula: C17H18FN7O7 / Number of atoms: 50 / Formula weight: 451.366 / Formal charge: 0
Others

6s4f

Type: non-polymer / PDB classification: HETAIN / Three letter code: KUN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S4F
History
Create componentJun 27, 2019
Modify synonymsJun 5, 2020
Initial releaseJul 7, 2021
Modify aromatic flagMay 5, 2022
Modify descriptorAug 22, 2022
Modify coordinatesApr 4, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1c(cnc(c1F)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N

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InChI

InChI 1.06InChI=1S/C17H18FN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,9H,1-2,4H2,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)/t9-/m0/s1

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InChIKey

InChI 1.06ALGPVOJFIGPPPX-VIFPVBQESA-N

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PDB entries

Showing all 1 items

PDB-6s4f:
Structure of human MTHFD2 in complex with TH9619

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