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- ChemComp-RCC: 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: RCC
NameName: 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5- ...Name: 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid
Synonyms: Red chlorophyll catabolite

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Chemical information

Composition
Formula: C35H38N4O7 / Number of atoms: 84 / Formula weight: 626.699 / Formal charge: 0
Others

3aga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AGA
History
Create componentApr 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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

ACDLabs 12.01O=C5C(\C=C)=C(\C(=C\C4=N/C(=C2\c1nc(c(c1C(=O)C2C(=O)OC)C)Cc3c(c(c(C=O)n3)C)CC)C(CCC(=O)O)C4C)N5)C
CACTVS 3.370CCc1c(C)c([nH]c1Cc2[nH]c3C([CH](C(=O)OC)C(=O)c3c2C)=C4N=C(C=C5NC(=O)C(=C5C)C=C)[CH](C)[CH]4CCC(O)=O)C=O
OpenEye OEToolkits 1.7.0CCc1c(c([nH]c1Cc2c(c3c([nH]2)C(=C4C(C(C(=N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)C(C3=O)C(=O)OC)C)C=O)C

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SMILES CANONICAL

CACTVS 3.370CCc1c(C)c([nH]c1Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C4/N=C(\C=C5/NC(=O)C(=C5C)C=C)[C@@H](C)[C@@H]4CCC(O)=O)C=O
OpenEye OEToolkits 1.7.0CCc1c(c([nH]c1Cc2c(c3c([nH]2)/C(=C\4/[C@H]([C@@H](C(=N4)/C=C\5/C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C)C=O)C

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InChI

InChI 1.03InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1

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InChIKey

InChI 1.03ZDEZVOKVUGXDCZ-FATBKOMMSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid
OpenEye OEToolkits 1.7.03-[(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-methanoyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid

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PDB entries

Showing all 2 items

PDB-3aga:
Crystal structure of RCC-bound red chlorophyll catabolite reductase from Arabidopsis thaliana

PDB-3agc:
F218V mutant of the substrate-bound red chlorophyll catabolite reductase from Arabidopsis thaliana

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