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- ChemComp-BLV: BILIVERDIN IX GAMMA CHROMOPHORE -

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Basic information

EntryDatabase: PDB chemical components / ID: BLV
NameName: biliverdin ix gamma chromophore

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Chemical information

Composition
Formula: C33H34N4O6 / Number of atoms: 77 / Formula weight: 582.646 / Formal charge: 0
Others

1bbp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BLV / Model coordinates PDB-ID: 1BBP
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 3.341CC1=C(CCC(O)=O)C(=O)NC1=Cc2[nH]c(C=C3NC(=CC4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)CCC(=O)O)C)C=C3C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C=C)C)C=C

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SMILES CANONICAL

CACTVS 3.341CC1=C(CCC(O)=O)C(=O)N\C1=C/c2[nH]c(\C=C3/N/C(=C\C4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)CCC(=O)O)C)\C=C/3\C(=C(C(=CC4=NC(=O)C(=C4C)CCC(=O)O)N3)C=C)C)C=C

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InChI

InChI 1.03InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15-

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InChIKey

InChI 1.03ISQGGWQAVOHBFX-BGSBWKAWSA-N

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SYSTEMATIC NAME

ACD-LABS 4.043-(4-methyl-5-methylene-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid
OpenEye OEToolkits 1.5.03-[5-[[5-[(Z)-[5-[[4-(2-carboxyethyl)-3-methyl-5-oxo-pyrrol-2-yl]methylidene]-4-ethenyl-3-methyl-pyrrol-2-ylidene]methyl]-4-ethenyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxo-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 2 items

PDB-1bbp:
MOLECULAR STRUCTURE OF THE BILIN BINDING PROTEIN (BBP) FROM PIERIS BRASSICAE AFTER REFINEMENT AT 2.0 ANGSTROMS RESOLUTION.

PDB-1z24:
The molecular structure of insecticyanin from the tobacco hornworm Manduca sexta L. at 2.6 A resolution.

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