ChemComp-1TF: palmitoyl adenylate

Basic information

• Entry: Database: PDB chemical components / ID: 1TF
• Name: Name: palmitoyl adenylate; Synonyms: 5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosine

Chemical information

Composition

Formula: C₂₆H₄₄N₅O₈P / Number of atoms: 84 / Formula weight: 585.63 / Formal charge: 0

Others

7r7g

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1TF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R7G

History

Create component	Jun 25, 2021
Initial release	Jul 6, 2022

• External links: UniChem / ChemSpider / Brenda / ChEBI / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
• CACTVS 3.385: CCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
• OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1

InChIKey

• InChI 1.03: CMRDSXPYXCUXMI-VJUOEERUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5'-O-[(R)-(hexadecanoyloxy)(hydroxy)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] hexadecanoate

PDB entries

Showing all 2 items

PDB-7r7g:
Synechococcus Olefin Synthase FAAL domain A229I/R336A in complex with palmitoyl adenylate and pyrophosphate

PDB-8hd4:
Full-length crystal structure of mycobacterium tuberculosis FadD23 in complex with AMPC16