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- ChemComp-9QF: [(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9QF
NameName: [(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C17H23N4O11P / Number of atoms: 56 / Formula weight: 490.358 / Formal charge: 0
Others

6a4h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9QF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A4H
History
Create componentJun 21, 2018
Modify linking typeAug 30, 2018
Modify linking typeSep 11, 2018
Initial releaseJun 19, 2019
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 3.385Cc1cc2N[C]3(OO)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OO)CC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N[C@@]3(OO)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(5-11(22)13(24)12(23)6-31-33(28,29)30)14-17(20-9,32-27)15(25)19-16(26)18-14/h3-4,11-13,20,22-24,27H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,13-,17-/m0/s1

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InChIKey

InChI 1.03KKMHTMMJMLLLOT-LKQDWFRTSA-N

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PDB entries

Showing all 1 items

PDB-6a4h:
Mandelate oxidase mutant-Y128F with the peroxide FMN adduct

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