ChemComp-WJS: (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-...

Basic information

• Entry: Database: PDB chemical components / ID: WJS
• Name: Name: (2~{S})-2-$l^{4}-azanyl-3-[[(2~{R})-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-oxidanylidene-$l^{6}-phosphanyl]oxy-propanoic acid

Chemical information

Composition

Formula: C₂₄H₂₀NO₉P / Number of atoms: 55 / Formula weight: 497.391 / Formal charge: 0

Others

6wm2

Type: non-polymer / PDB classification: HETAIN / Three letter code: WJS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WM2

History

Create component	Oct 30, 2020
Initial release	Nov 11, 2020

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

Details

SMILES

• CACTVS 3.385: [C][C][C][C][C][C][C][C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)OC[CH](O)CO[PH](O)(=O)OC[CH]([NH3])C(O)=O
• OpenEye OEToolkits 2.0.7: [C][C][C][C][C][C][C][C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)OCC(CO[PH](=O)(O)OCC(C(=O)O)[NH3])O

SMILES CANONICAL

• CACTVS 3.385: [C][C][C][C][C][C][C][C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)OC[C@@H](O)CO[PH](O)(=O)OC[C@H]([NH3])C(O)=O
• OpenEye OEToolkits 2.0.7: [C][C][C][C][C][C][C][C][CH][CH][CH][CH][CH][C][C][C][C]C(=O)OC[C@H](CO[PH](=O)(O)OC[C@@H](C(=O)O)[NH3])O

InChI

• InChI 1.03: InChI=1S/C24H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26,35H,2-20H2,1,25H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1

InChIKey

• InChI 1.03: JFEXCESBNOAOBB-YADHBBJMSA-N

PDB entries

Showing all 4 items

PDB-6wlw:
The Vo region of human V-ATPase in state 1 (focused refinement)

PDB-6wm2:
Human V-ATPase in state 1 with SidK and ADP

PDB-7xv3:
Cryo-EM structure of LPS-bound GPR174 in complex with Gs protein

PDB-8kgg:
LPS-bound P2Y10 in complex with G13