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- ChemComp-JRN: prFMN cofactor and pentafluorocinnamic acid adduct -

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Basic information

EntryDatabase: PDB chemical components / ID: JRN
NameName: prfmn cofactor and pentafluorocinnamic acid adduct

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Chemical information

Composition
Formula: C30H34F5N4O9P / Number of atoms: 83 / Formula weight: 720.578 / Formal charge: 2
Others

6r3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JRN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R3I
History
Create componentMar 21, 2019
Initial releaseAug 28, 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 3.385Cc1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(CC([n+]3c4c([n+]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2c3c(c1C)C(C)(C)C[C@@H](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7Cc1cc2c3c(c1C)C(C[C@H]([n+]3c4c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C

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InChI

InChI 1.03InChI=1S/C30H32F5N4O9P/c1-11-7-15-24-18(12(11)2)30(3,4)8-13(5-6-14-19(31)21(33)23(35)22(34)20(14)32)39(24)25-27(36-29(44)37-28(25)43)38(15)9-16(40)26(42)17(41)10-48-49(45,46)47/h7,13,16-17,26,40-42H,5-6,8-10H2,1-4H3,(H2-,37,43,44,45,46,47)/p+2/t13-,16+,17-,26+/m1/s1

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InChIKey

InChI 1.03FIWWNQSCRCYESI-SZRLCVSRSA-P

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PDB entries

Showing all 1 items

PDB-6r3i:
Aspergillus niger ferulic acid decarboxylase (Fdc) E282Q variant in complex with the covalent adduct formed between prFMN cofactor and pentafluorocinnamic acid (Int2)

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