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- ChemComp-9OR: 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OR
NameName: 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid

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Chemical information

Composition
Formula: C20H25N4O12P / Number of atoms: 62 / Formula weight: 544.406 / Formal charge: 0
Others

6a21

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9OR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A21
History
Create componentJun 15, 2018
Modify nameJul 6, 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 3.385Cc1cc2c(cc1C)[n](C(=O)CC(O)=O)c3C(=O)NC(=O)Nc3[n]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[N](=C3C(=[N]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2c(cc1C)[n](C(=O)CC(O)=O)c3C(=O)NC(=O)Nc3[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)[N](=C3C(=[N]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1

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InChIKey

InChI 1.03RCUDPEFJZXSTHZ-AHIWAGSCSA-N

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PDB entries

Showing all 1 items

PDB-6a21:
Mandelate oxidase mutant-Y128F with the N5-malonyl-FMN adduct

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