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- ChemComp-OE9: [methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: OE9
NameName: [methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc

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Chemical information

Composition
Formula: C36H36N4O5Zn / Number of atoms: 82 / Formula weight: 670.104 / Formal charge: 0
Others

7uni

Type: non-polymer / PDB classification: HETAIN / Three letter code: OE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UNI
History
Create componentApr 27, 2022
Initial releaseApr 19, 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

ACDLabs 12.01O=C(OC)CCC1C(C)C2=Cc3c(C)c(C=C)c4C=C5C(C)=C(CC)C=6C=C7C(C)=C8C(=O)C(C9=C8N7[Zn](N2=C91)(n34)N5=6)C(=O)OC
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Zn][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C

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SMILES CANONICAL

CACTVS 3.385CCC1=C(C)C2=Cc3n4[Zn][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@H]7CCC(=O)OC)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Zn]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=C)C

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InChI

InChI 1.03InChI=1S/C36H37N4O5.Zn/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23;/h9,13-15,18,22,32H,1,10-12H2,2-8H3,(H-,37,38,39,40,42);/q-1;+2/p-1/t18-,22+,32+;/m0./s1

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InChIKey

InChI 1.03KSFOOHVZTTVNHW-PIFGRXHESA-M

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PDB entries

Showing all 2 items

PDB-7uni:
De novo designed chlorophyll dimer protein with Zn pheophorbide a methyl ester, SP2-ZnPPaM

PDB-7unj:
De novo designed chlorophyll dimer protein with Zn pheophorbide a methyl ester matching geometry of purple bacterial special pair, SP1-ZnPPaM

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