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- ChemComp-BLR: 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: BLR
NameName: 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl] ...Name: 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Synonyms: Bilirubin IX alpha

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Chemical information

Composition
Formula: C33H36N4O6 / Number of atoms: 79 / Formula weight: 584.662 / Formal charge: 0
Others

4i3b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BLR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I3B
History
Create componentJan 26, 2015
Initial releaseFeb 4, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CC1=C(C=C)C(NC1=O)=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)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 3.385CC1=C(C=C)C(/NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.6Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)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/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

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InChIKey

InChI 1.03BPYKTIZUTYGOLE-IFADSCNNSA-N

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