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- ChemComp-TBV: 3-[2-[[3-(2-CARBOXYETHYL)-5-[[3-ETHENYL-4-METHYL-5-[(2-METHYLPROP... -

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Basic information

EntryDatabase: PDB chemical components / ID: TBV
NameName: 3-[2-[[3-(2-carboxyethyl)-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol
Synonyms: BILIVERDIN

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Chemical information

Composition
Formula: C37H46N4O6 / Number of atoms: 93 / Formula weight: 642.784 / Formal charge: 0
Others

2wd4

Type: non-polymer / Three letter code: TBV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WD4
History
Create componentMar 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
OpenEye OEToolkits 1.6.1Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.352Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
OpenEye OEToolkits 1.6.1Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C)C)C=C)Cc3c(c(c([nH]3)\C=C/4\C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C37H46N4O6/c1-10-23-22(6)36(47-37(7,8)9)41-30(23)17-28-21(5)26(13-15-34(44)45)32(39-28)18-31-25(12-14-33(42)43)20(4)27(38-31)16-29-19(3)24(11-2)35(46)40-29/h10-11,16,38-39,41H,1-2,12-15,17-18H2,3-9H3,(H,40,46)(H,42,43)(H,44,45)/b29-16-

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InChIKey

InChI 1.03JDQNAGCTUKHXGS-MWLSYYOVSA-N

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PDB entries

Showing all 1 items

PDB-2wd4:
Ascorbate Peroxidase as a heme oxygenase: w41A variant product with t-butyl peroxide

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