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- ChemComp-9UY: 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9UY
NameName: 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}- ...Name: 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Synonyms: Billeverdin IXa, bound form

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Chemical information

Composition
Formula: C33H38N4O6 / Number of atoms: 81 / Formula weight: 586.678 / Formal charge: 0
Others

5viv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9UY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VIV
History
Create componentJun 13, 2017
Modify synonymsJun 13, 2017
Initial releaseJun 21, 2017
Modify synonymsMar 13, 2021
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 3.385C[CH]1[CH](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 2.0.6Cc1c(c([nH]c1CC2=NC(=O)C(C2C=C)C)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1[C@@H](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 2.0.6Cc1c(c([nH]c1CC2=NC(=O)[C@@H]([C@H]2C=C)C)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C33H38N4O6/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/h7-8,19-20,34-35H,1-2,9-15H2,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1

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InChIKey

InChI 1.03IAVYOZQSRLDKLE-WOJBJXKFSA-N

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PDB entries

Showing all 3 items

PDB-5viv:
Crystal structure of monomeric near-infrared fluorescent protein miRFP670

PDB-6fzn:
SMURFP-Y56R mutant in complex with biliverdin

PDB-8j98:
A near-infrared fluorescent protein of de novo backbone design

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