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- ChemComp-UTA: acetyl-oxa(dethia)-CoA -

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Basic information

EntryDatabase: PDB chemical components / ID: UTA
NameName: acetyl-oxa(dethia)-CoA
Synonyms: (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- ...Synonyms: (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 acetate

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Chemical information

Composition
Formula: C23H38N7O18P3 / Number of atoms: 89 / Formula weight: 793.505 / Formal charge: 0
Others

6x7q

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X7Q
History
Create componentJun 1, 2020
Modify synonymsMar 13, 2021
Initial releaseJun 2, 2021
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)OP(OCC(C)(C)C(C(NCCC(NCCOC(C)=O)=O)=O)O)(=O)O)OP(O)(O)=O
CACTVS 3.385CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
OpenEye OEToolkits 2.0.7CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C23H38N7O18P3/c1-12(31)43-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-45-51(41,42)48-50(39,40)44-8-13-17(47-49(36,37)38)16(33)22(46-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

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InChIKey

InChI 1.03YTFJZNGIRMRBLL-ZSJPKINUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(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 acetate (non-preferred name)
OpenEye OEToolkits 2.0.72-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-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 ethanoate

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PDB entries

Showing all 1 items

PDB-6x7q:
Chloramphenicol acetyltransferase type III in complex with chloramphenicol and acetyl-oxa(dethia)-CoA

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