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- ChemComp-3Q8: 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Q8
NameName: 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4- ...Name: 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

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Chemical information

Composition
Formula: C33H40N4O6 / Number of atoms: 83 / Formula weight: 588.694 / Formal charge: 0
Others

4wkk
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Q8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WKK
History
Create componentOct 3, 2014
Initial releaseDec 23, 2015
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 3.385CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.9.2CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(C4=CC)C)C)CCC(=O)O)CCC(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.385CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC/4=NC(=O)[C@@H](C)C/4=C/C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.9.2CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC\4=NC(=O)[C@H](/C4=C\C)C)C)CCC(=O)O)CCC(=O)O)C)C

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InChI

InChI 1.03InChI=1S/C33H40N4O6/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/h7,19,34-35H,8-15H2,1-6H3,(H,38,39)(H,40,41)/b20-7+/t19-/m0/s1

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InChIKey

InChI 1.03YHFJLIYOVARRSS-AYZAYIPBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.23-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 2 items

PDB-7jri:
High-resolution Crystal Structures of Transient Intermediates in the Phytochrome Photocycle, 33 ms structure

PDB-9dz3:
Photoactivation in Bacteriophytochromes, reference (dark) structure for the 3 ps time point

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