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- ChemComp-HJN: [(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJN
NameName: [(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C27H39N4O9P / Number of atoms: 80 / Formula weight: 594.594 / Formal charge: 0
Others

6qlv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QLV
History
Create componentFeb 1, 2019
Other modificationFeb 13, 2019
Initial releaseJun 5, 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 3.385CC(C)=CCCC(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 2.0.7Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)CCC=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)=CCC\C(C)=C/CN1c2cc(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 2.0.7Cc1cc2c(cc1C)N(C3=C(N2C/C=C(/C)\CCC=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/C27H39N4O9P/c1-15(2)7-6-8-16(3)9-10-30-19-11-17(4)18(5)12-20(19)31(25-23(30)26(35)29-27(36)28-25)13-21(32)24(34)22(33)14-40-41(37,38)39/h7,9,11-12,21-22,24,32-34H,6,8,10,13-14H2,1-5H3,(H2,37,38,39)(H2,28,29,35,36)/b16-9-/t21-,22+,24-/m0/s1

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InChIKey

InChI 1.03NUMSCVAFXSDOGX-QKMBGELKSA-N

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PDB entries

Showing all 1 items

PDB-6qlv:
Crystal structure of W200H UbiX in complex with a geranyl-FMN N5 adduct

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