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- ChemComp-J7U: chromium-5,10,15,20-tetraphenylporphyrin -

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Basic information

EntryDatabase: PDB chemical components / ID: J7U
NameName: chromium-5,10,15,20-tetraphenylporphyrin

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Chemical information

Composition
Formula: C44H28CrN4 / Number of atoms: 77 / Formula weight: 664.716 / Formal charge: 0
Others

7emp

Type: non-polymer / PDB classification: HETAIN / Three letter code: J7U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EMP
History
Create componentApr 21, 2021
Initial releaseApr 20, 2022
External linksUniChem / ChemSpider / PubChem_TPharma / 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[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=C3C=CC4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1

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SMILES CANONICAL

CACTVS 3.385[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=C3C=CC4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1

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InChI

InChI 1.03InChI=1S/C44H28N4.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;

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InChIKey

InChI 1.03NOFMEAOHIQIURG-DAJBKUBHSA-N

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PDB entries

Showing all 1 items

PDB-7emp:
Crystal Structure of HasAp Capturing Chromium Tetraphenylporphyrin

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