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- ChemComp-JQH: prFMN cofactor and phenylpropiolic acid adduct -

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Basic information

EntryDatabase: PDB chemical components / ID: JQH
NameName: prfmn cofactor and phenylpropiolic acid adduct

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Chemical information

Composition
Formula: C30H35N4O9P / Number of atoms: 79 / Formula weight: 626.594 / Formal charge: 0
Others

6r33

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JQH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R33
History
Create componentMar 20, 2019
Initial releaseAug 28, 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[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C)c(c1C)c25)C=C4c6ccccc6
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(CC4N3C5(C(=C4)c6ccccc6)C(=O)NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@@]34[N@@]5[C@@H](CC(C)(C)c(c1C)c25)C=C4c6ccccc6
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4)c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C

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InChI

InChI 1.03InChI=1S/C30H35N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-11,18,21-22,25,35-37H,12-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,21+,22-,25+,30+/m1/s1

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InChIKey

InChI 1.03PESIXFCXBGLILZ-QNFINUSWSA-N

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PDB entries

Showing all 2 items

PDB-6r33:
Aspergillus niger ferulic acid decarboxylase (Fdc)in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid, following decarboxylation (Int3')

PDB-6r34:
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and phenyl acetylene (Int3')

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