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- ChemComp-G9R: CHLOROPHYLL D ISOMER -

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Basic information

EntryDatabase: PDB chemical components / ID: G9R
NameName: chlorophyll D isomer

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Chemical information

Composition
Formula: C54H70MgN4O6 / Number of atoms: 135 / Formula weight: 895.462 / Formal charge: 0
Others

7coy

Type: non-polymer / PDB classification: HETAIN / Three letter code: G9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7COY
History
Create componentAug 7, 2020
Modify nameFeb 1, 2021
Initial releaseMar 31, 2021
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 3.385CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=O)C

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SMILES CANONICAL

CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=O)C

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InChI

InChI 1.03InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50+;/m1./s1

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InChIKey

InChI 1.03QXWRYZIMSXOOPY-WXWFEFDWSA-M

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PDB entries

Showing all 4 items

PDB-7coy:
Structure of the far-red light utilizing photosystem I of Acaryochloris marina

PDB-7dwq:
Photosystem I from a chlorophyll d-containing cyanobacterium Acaryochloris marina

PDB-9s6p:
Local refinement of a PSI monomer of A. marina NIES-2412

PDB-9sk3:
Trimeric photosystem I of Acaryochloris marina NIES-2412

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