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- ChemComp-1T1: stearoyl adenylate -

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Basic information

EntryDatabase: PDB chemical components / ID: 1T1
NameName: stearoyl adenylate
Synonyms: 5'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C28H48N5O8P / Number of atoms: 90 / Formula weight: 613.683 / Formal charge: 0
Others

7r7f

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1T1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R7F
History
Create componentJun 25, 2021
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / LipidMaps / 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 12.01CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1

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InChIKey

InChI 1.03SWOLRYFPKWBFHG-VGSCBBJJSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine
OpenEye OEToolkits 2.0.7[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] octadecanoate

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PDB entries

Showing all 1 items

PDB-7r7f:
Synechococcus Olefin Synthase FAAL domain R336A in complex with stearoyl adenylate and pyrophosphate

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