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- ChemComp-DE9: 3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: DE9
NameName: 3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
Synonyms: deuteroporphyrin IX

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Chemical information

Composition
Formula: C30H30N4O4 / Number of atoms: 68 / Formula weight: 510.584 / Formal charge: 0
Others

4xkb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XKB
History
Create componentJan 21, 2015
Initial releaseMay 20, 2015
Modify synonymsJun 5, 2020
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(O)CCC5=C(c2nc5cc1c(c(c(n1)cc4nc(cc3cc(c(c2)n3)C)C(=C4)C)C)CCC(=O)O)C
CACTVS 3.385Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
OpenEye OEToolkits 1.9.2Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)C=C3C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
OpenEye OEToolkits 1.9.2Cc\1c/c/2c/c3n/c(c\c4c(c(c([nH]4)/cc/5\nc(/cc1\[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)/C=C3C

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InChI

InChI 1.03InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

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InChIKey

InChI 1.03VVNYLNWIIBXFLK-LMKUSPAJSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
OpenEye OEToolkits 1.9.23-[(5Z,10Z,14Z,19Z)-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4xkb:
Crystal Structure of GENOMES UNCOUPLED 4 (GUN4) in Complex with Deuteroporphyrin IX

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