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- ChemComp-4KX: 1,5 Dienoyl-CoA -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 4KX
NameName: 1,5 Dienoyl-CoA / Synonyms: Cyclohex-1,5-diene-1-carbonyl-CoA

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Chemical information

Composition
Formula: C28H42N7O17P3S / Number of atoms: 98 / Formula weight: 873.656 / Formal charge: 0
Others

4z3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z3W
History
Create componentApr 1, 2015
Initial releaseJun 24, 2015
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / LipidMaps / Nikkaji / PubChem / 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

ACDLabs 12.01n1c(c4c(nc1)n(C2OC(C(C2O)OP(=O)(O)O)COP(O)(OP(O)(OCC(C(C(NCCC(NCCSC(C3=CCCC=C3)=O)=O)=O)O)(C)C)=O)=O)cn4)N
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O

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InChI

InChI 1.03InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1

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InChIKey

InChI 1.03IHXBZDHPKCDGKN-TYHXJLICSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohexa-1,5-diene-1-carbothioate (non-preferred name)
OpenEye OEToolkits 1.9.2S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] cyclohexa-1,5-diene-1-carbothioate

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PDB entries

Showing all 4 items

PDB-4z3w:
Active site complex BamBC of Benzoyl Coenzyme A reductase in complex with 1,5 Dienoyl-CoA

PDB-4z3x:
Active site complex BamBC of Benzoyl Coenzyme A reductase in complex with 1-Monoenoyl-CoA

PDB-7p9a:
Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1,5-diene-1-carboxyl-CoA

PDB-8s1t:
BzdNO-cyclohexa-1,5-diene-1-carboxy-CoA complex

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