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- ChemComp-CYB: PHYCOUROBILIN -

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Basic information

EntryDatabase: PDB chemical components / ID: CYB
NameName: phycourobilin

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Chemical information

Composition
Formula: C32H40N4O6 / Number of atoms: 82 / Formula weight: 576.683 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CYB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 3.341CCC1=CC(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.5.0CCC1=CC(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CCC1=CC(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.5.0CCC1=CC(=O)NC1Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C32H40N4O6/c1-6-19-12-29(37)35-26(19)14-24-18(5)22(9-11-31(40)41)28(34-24)15-27-21(8-10-30(38)39)17(4)23(33-27)13-25-16(3)20(7-2)32(42)36-25/h12,15,25-26,34H,6-11,13-14H2,1-5H3,(H,35,37)(H,36,42)(H,38,39)(H,40,41)/b27-15-/t25-,26-/m0/s1

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InChIKey

InChI 1.03MDIUQMZLLDXBIH-PIKPBIHPSA-N

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SYSTEMATIC NAME

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

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