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- ChemComp-REQ: (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I) -

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Basic information

EntryDatabase: PDB chemical components / ID: REQ
NameName: (1,10 phenanthroline)-(tri-carbon monoxide) rhenium (I)

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Chemical information

Composition
Formula: C17H12N2O3Re / Number of atoms: 35 / Formula weight: 478.496 / Formal charge: 0
Others

4k9j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K9J
History
Create componentOct 14, 2008
Modify formulaMay 3, 2013
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 3.370[Re]|1(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n2ccc(C)c3ccc4c(C)ccn|1c4c23
OpenEye OEToolkits 1.7.6CC1=C2C=CC3=C4C2=[N](C=C1)[Re]([N]4=CC=C3C)(C#O)(C#O)C#O

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SMILES CANONICAL

CACTVS 3.370[Re]|1(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n2ccc(C)c3ccc4c(C)ccn|1c4c23
OpenEye OEToolkits 1.7.6CC1=C2C=CC3=C4C2=[N](C=C1)[Re]([N]4=CC=C3C)(C#O)(C#O)C#O

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InChI

InChI 1.03InChI=1S/C14H12N2.3CO.Re/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;3*1-2;/h3-8H,1-2H3;;;;

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InChIKey

InChI 1.03SINYNGNXCUIFTB-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-2i7o:
Structure of Re(4,7-dimethyl-phen)(Thr124His)(Lys122Trp)(His83Gln)AzCu(II), a Rhenium modified Azurin mutant

PDB-4k9j:
Structure of Re(CO)3(4,7-dimethyl-phen)(Thr126His)(Lys122Trp)(His83Glu)(Trp48Phe)(Tyr72Phe)(Tyr108Phe)AzCu(II), a Rhenium modified Azurin mutant

PDB-6mjr:
Azurin 122W/124F/126Re

PDB-6mjs:
Azurin 122W/124W/126Re

PDB-6mjt:
Azurin 122F/124W/126Re

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