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- ChemComp-9D7: [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9D7
NameName: [4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc

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Chemical information

Composition
Formula: C33H20N4O2Zn / Number of atoms: 60 / Formula weight: 569.946 / Formal charge: 0
Others

5vjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9D7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VJS
History
Create componentApr 20, 2017
Initial releaseApr 25, 2018
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

ACDLabs 12.01C1=CC=3N2=C1C(=C7N6[Zn]25n4c(ccc4C=3)C(=C8N5=C(C=C6C=C7)C=C8)c9ccc(cc9)C(O)=O)c%10ccccc%10
CACTVS 3.385OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N]45)C=C7
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)C2=C3C=CC(=N3)C=C4C=CC5=C(c6ccccc6)C7=NC(=Cc8ccc2n8[Zn][N@]45)C=C7
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2=C3C=CC4=CC5=[N]6C(=C(c7ccc8n7[Zn]6(N43)[N]9=C2C=CC9=C8)c1ccc(cc1)C(=O)O)C=C5

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InChI

InChI 1.03InChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26;/h1-19H,(H2-,34,35,36,37,38,39);/q-1;+2/p-1/b23-18-,24-19-,25-18-,26-19-,31-27-,31-28-,32-29-,32-30-;

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InChIKey

InChI 1.03BQOXGOKXDBIPTM-LTTHWXANSA-M

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PDB entries

Showing all 1 items

PDB-5vjs:
De Novo Photosynthetic Reaction Center Protein Equipped with Heme B, a synthetic Zn porphyrin, and Zn(II) cations

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