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- ChemComp-4LS: 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LS
NameName: 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono
Synonyms: dimethylallyl FMN

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Chemical information

Composition
Formula: C22H31N4O9P / Number of atoms: 67 / Formula weight: 526.477 / Formal charge: 0
Others

4zaz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZAZ
History
Create componentApr 14, 2015
Initial releaseJun 17, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01C=12N(c3c(N(CC(C(C(COP(=O)(O)O)O)O)O)C=1NC(=O)NC2=O)cc(C)c(C)c3)C\C=C(/C)C
CACTVS 3.385CC(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)C)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H31N4O9P/c1-11(2)5-6-25-14-7-12(3)13(4)8-15(14)26(20-18(25)21(30)24-22(31)23-20)9-16(27)19(29)17(28)10-35-36(32,33)34/h5,7-8,16-17,19,27-29H,6,9-10H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/t16-,17+,19-/m0/s1

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InChIKey

InChI 1.03BJBVBUWJZZTUOU-SCTDSRPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.9.2[(2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbut-2-enyl)-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-4zav:
UbiX in complex with a covalent adduct between dimethylallyl monophosphate and reduced FMN

PDB-4zay:
Structure of UbiX E49Q in complex with a covalent adduct between dimethylallyl monophosphate and reduced FMN

PDB-4zaz:
Structure of UbiX Y169F in complex with a covalent adduct formed between reduced FMN and dimethylallyl monophosphate

PDB-6qlj:
Crystal structure of F181Q UbiX in complex with an oxidised N5-C1' adduct derived from DMAP

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