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- ChemComp-B8C: (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: B8C
NameName: (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid

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Chemical information

Composition
Formula: C21H25N4O15P / Number of atoms: 66 / Formula weight: 604.415 / Formal charge: 0
Others

6a39

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B8C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A39
History
Create componentJan 21, 2019
Initial releaseJun 19, 2019
External linksUniChem / ChemSpider / PubChem / 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(OC(C(O)=O)=C(O)C(O)=O)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)OC(=C(C(=O)O)O)C(=O)O)CC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N[C@@]3(O\C(C(O)=O)=C(O)/C(O)=O)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)O/C(=C(\C(=O)O)/O)/C(=O)O)C[C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C21H25N4O15P/c1-7-3-9-10(4-8(7)2)25(5-11(26)13(28)12(27)6-39-41(36,37)38)18-21(24-9,19(34)23-20(35)22-18)40-15(17(32)33)14(29)16(30)31/h3-4,11-13,24,26-29H,5-6H2,1-2H3,(H,30,31)(H,32,33)(H,23,34,35)(H2,36,37,38)/b15-14+/t11-,12-,13-,21-/m0/s1

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InChIKey

InChI 1.03CYUZEIATLQOYCB-IVDAFHBWSA-N

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PDB entries

Showing all 1 items

PDB-6a39:
The crystal structure of Mandelate oxidase Y128F with C4a-Malic acid-monooxide-FMN adduct

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