ChemComp-6A4: (4S)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2lambda~5~-...

Basic information

• Entry: Database: PDB chemical components / ID: 6A4
• Name: Name: (4S)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2lambda~5~-dioxaphospholane-2-thiolate

Chemical information

Composition

Formula: C₁₇H₃₂O₄PS₂ / Number of atoms: 56 / Formula weight: 395.537 / Formal charge: -1

Others

5id9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6A4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ID9

History

Create component	Feb 25, 2016
Modify charge	Mar 8, 2016
Initial release	May 11, 2016

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: S=P1(OCC(O1)COC(CCCCCCCCCCCCC)=O)[S-]
• CACTVS 3.385: CCCCCCCCCCCCCC(=O)OC[CH]1CO[P]([S-])(=S)O1
• OpenEye OEToolkits 2.0.4: CCCCCCCCCCCCCC(=O)OCC1COP(=S)(O1)[S-]

SMILES CANONICAL

• CACTVS 3.385: CCCCCCCCCCCCCC(=O)OC[C@H]1CO[P]([S-])(=S)O1
• OpenEye OEToolkits 2.0.4: CCCCCCCCCCCCCC(=O)OC[C@H]1COP(=S)(O1)[S-]

InChI

• InChI 1.03: InChI=1S/C17H33O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)19-14-16-15-20-22(23,24)21-16/h16H,2-15H2,1H3,(H,23,24)/p-1/t16-/m0/s1

InChIKey

• InChI 1.03: PXJKEDDZAWQNJX-INIZCTEOSA-M

SYSTEMATIC NAME

• ACDLabs 12.01: (4S)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2lambda~5~-dioxaphospholane-2-thiolate
• OpenEye OEToolkits 2.0.4: [(4~{S})-2-sulfanidyl-2-sulfanylidene-1,3,2$l^{5}-dioxaphospholan-4-yl]methyl tetradecanoate

PDB entries

Showing all 2 items

PDB-5id7:
Crystal structure of human serum albumin in complex with phosphorodithioate derivative of myristoyl cyclic phosphatidic acid (cPA)

PDB-5id9:
Crystal structure of equine serum albumin in complex with phosphorodithioate derivative of myristoyl cyclic phosphatidic acid (cPA)