ChemComp-J4U: (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S}...

Basic information

• Entry: Database: PDB chemical components / ID: J4U
• Name: Name: (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-4-[(1~{R},2~{R},4~{S},5'~{R},6~{R},7~{R},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol

Chemical information

Composition

Formula: C₅₆H₉₂O₂₅ / Number of atoms: 173 / Formula weight: 1165.315 / Formal charge: 0

Others

7duw

Type: non-polymer / PDB classification: HETAIN / Three letter code: J4U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DUW

History

Create component	Apr 8, 2021
Initial release	Apr 21, 2021

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

Details

SMILES

• CACTVS 3.385: C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[CH](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH]9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)[CH](O)[CH]9O
• OpenEye OEToolkits 2.0.7: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1

SMILES CANONICAL

• CACTVS 3.385: C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)OCC[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@H]7O)CO[C@@H]9O[C@@H](CO)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@@H]9O
• OpenEye OEToolkits 2.0.7: C[C@@H]1CC[C@@]2([C@@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)CO[C@H]9[C@H]([C@H]([C@H]([C@@H](O9)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1

InChI

• InChI 1.03: InChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25-,26-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,44+,45-,46-,47+,48-,49+,50-,51-,52+,53+,54+,55+,56-/m1/s1

InChIKey

• InChI 1.03: LKBFXDNKNZXHHW-RFRGGUJUSA-N

PDB entries

Showing all 3 items

PDB-7duw:
Cryo-EM structure of the multiple peptide resistance factor (MprF) loaded with two lysyl-phosphatidylglycerol molecules

PDB-9j8q:
MprF from Pseudomonas aeruginosa in GDN micelle, C2 symmetry

PDB-9j8r:
MprF from Pseudomonas aeruginosa in GDN micelle, C1 symmetry