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- ChemComp-QMD: 2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QMD
NameName: 2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid

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Chemical information

Composition
Formula: C19H20N3O12P / Number of atoms: 55 / Formula weight: 513.349 / Formal charge: 0
Others

6uw7

Type: non-polymer / PDB classification: HETAIN / Three letter code: QMD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UW7
History
Create componentNov 20, 2019
Initial releaseMay 13, 2020
External linksUniChem / ChemSpider / Brenda / 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 12.01C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(N=3)=O)O)(O)COP(O)(=O)O\C(=C)C(O)=O
CACTVS 3.385O[CH](CO[P](O)(=O)OC(=C)C(O)=O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
OpenEye OEToolkits 2.0.7C=C(C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](CO[P](O)(=O)OC(=C)C(O)=O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
OpenEye OEToolkits 2.0.7C=C(C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,23-26H,1,6-7H2,(H,28,29)(H,31,32)(H,21,27,30)/t13-,14+,15-/m0/s1

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InChIKey

InChI 1.03QMXZMTIOXGWNQW-ZNMIVQPWSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-O-[(S)-[(1-carboxyethenyl)oxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
OpenEye OEToolkits 2.0.72-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[8-oxidanyl-2,4-bis(oxidanylidene)pyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-6uw7:
The crystal structure of FbiA from Mycobacterium smegmatis, Dehydro-F420-0 bound form

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