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- ChemComp-BL3: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: BL3
NameName: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy
Synonyms: BILIVERDIN XIII ALPHA

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Chemical information

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

3i94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I94
History
Create componentJul 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem_TPharma / 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 3.352Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C=C)C
OpenEye OEToolkits 1.7.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)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([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C=C)C
OpenEye OEToolkits 1.7.0Cc1c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C)C=C)/C=C\3/C(=C(C(=N3)/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/C33H34N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-

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InChIKey

InChI 1.03JXYQCWFZZAWTEC-SRVCBVSDSA-N

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PDB entries

Showing all 2 items

PDB-3ajh:
Crystal structure of PcyA V225D-biliverdin XIII alpha complex

PDB-3i94:
Crystal structure of PcyA-biliverdin XIII alpha complex

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