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- ChemComp-9PX: 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PX
NameName: 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

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Chemical information

Composition
Formula: C19H25N4O13P / Number of atoms: 62 / Formula weight: 548.395 / Formal charge: 0
Others

6a3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9PX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A3D
History
Create componentJun 20, 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

ACDLabs 12.01Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2)=O)(N3)OOC(=O)OC)CC(C(C(O)COP(O)(=O)O)O)O
CACTVS 3.385COC(=O)OO[C]12Nc3cc(C)c(C)cc3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OOC(=O)OC)CC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)OO[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OOC(=O)OC)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C19H25N4O13P/c1-8-4-10-11(5-9(8)2)23(6-12(24)14(26)13(25)7-34-37(30,31)32)15-19(22-10,36-35-18(29)33-3)16(27)21-17(28)20-15/h4-5,12-14,22,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,30,31,32)/t12-,13+,14-,19-/m0/s1

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InChIKey

InChI 1.03BKTAMFVARSDVLC-LJPSSGMGSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
OpenEye OEToolkits 2.0.6[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy methyl carbonate

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PDB entries

Showing all 1 items

PDB-6a3d:
The crystal structure of Mandelate oxidase Y128F with 4-Br-2-hydroxy-methylphenylacetate

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