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

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ID or keywords:

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Basic information

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

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Chemical information

Composition
Formula: C15H8N2O3Re / Number of atoms: 29 / Formula weight: 450.443 / Formal charge: 0
Others

1jzi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: REP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1JZI / Ambiguous flag: Yes
History
Create componentOct 3, 2001
Modify descriptorSep 23, 2023
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 3.385[Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23
OpenEye OEToolkits 2.0.7C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(C#O)(C#O)C#O

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SMILES CANONICAL

CACTVS 3.385[Re].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1cnc2c(c1)ccc3cccnc23
OpenEye OEToolkits 2.0.7C1=C[N]2=C3C(=C1)C=CC4=CC=C[N](=C43)[Re]2(C#O)(C#O)C#O

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InChI

InChI 1.06InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;

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InChIKey

InChI 1.06HRZLGVADJDWBIJ-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-1jzi:
Pseudomonas aeruginosa Azurin Re(phen)(CO)3(His83)

PDB-1r1c:
PSEUDOMONAS AERUGINOSA W48F/Y72F/H83Q/Y108W-AZURIN RE(PHEN)(CO)3(HIS107)

PDB-2fnw:
Pseudomonas aeruginosa E2Q/H83Q/M109H-azurin RE(PHEN)(CO)3

PDB-2i7s:
Crystal structure of Re(phen)(CO)3 (Thr124His)(His83Gln) Azurin Cu(II) from Pseudomonas aeruginosa

PDB-3ibo:
Pseudomonas aeruginosa E2Q/H83Q/T126H-azurin RE(PHEN)(CO)3

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