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- ChemComp-EIW: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: EIW
NameName: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl) ...Name: (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid

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Chemical information

Composition
Formula: C102H186N2O44P2 / Number of atoms: 336 / Formula weight: 2206.503 / Formal charge: 0
Others

7ph2

Type: non-polymer / PDB classification: HETAIN / Three letter code: EIW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PH2
History
Create componentJan 7, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 24, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO[CH]2O[CH](CO[C]3(C[CH](O[CH]4O[CH]([CH](O)CO)[CH](O)[CH](O[CH]5O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]5O)[CH]4O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O[P](O)(O)=O)[CH](OC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCC)O[CH](O[P](O)(O)=O)[CH]1NC(=O)C[CH](O)CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(CC(=O)OC1C(C(OC(C1O)COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)O)OC4C(C(C(C(O4)C(CO)O)O)OC5C(C(C(C(O5)C(CO)O)O)O)O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCC)OP(=O)(O)O)NC(=O)CC(CCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC)O[C@H](O[P](O)(O)=O)[C@H]1NC(=O)C[C@H](O)CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCC)O)O

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InChI

InChI 1.06InChI=1S/C102H186N2O44P2/c1-7-13-19-25-29-32-35-39-44-50-66(109)56-79(117)141-94-81(103-75(113)55-65(108)49-43-24-18-12-6)98(148-150(131,132)133)139-73(84(94)120)63-134-97-82(104-76(114)57-67(136-77(115)53-47-38-23-17-11-5)51-45-40-36-33-30-26-20-14-8-2)95(142-80(118)58-68(52-46-41-37-34-31-27-21-15-9-3)137-78(116)54-48-42-28-22-16-10-4)93(147-149(128,129)130)74(140-97)64-135-102(101(126)127)59-72(83(119)92(146-102)71(112)62-107)138-100-89(125)96(88(124)91(144-100)70(111)61-106)145-99-87(123)85(121)86(122)90(143-99)69(110)60-105/h65-74,81-100,105-112,119-125H,7-64H2,1-6H3,(H,103,113)(H,104,114)(H,126,127)(H2,128,129,130)(H2,131,132,133)/t65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,81+,82-,83-,84-,85+,86+,87+,88-,89+,90-,91-,92-,93-,94+,95-,96+,97-,98-,99-,100-,102-/m1/s1

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InChIKey

InChI 1.06VKAAKLVZEGKXRM-AYTPQRGYSA-N

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PDB entries

Showing all 2 items

PDB-7ph2:
Nanodisc reconstituted MsbA in complex with nanobodies, spin-labeled at position A60C

PDB-7ph7:
Nanodisc reconstituted MsbA in complex with nanobodies, spin-labeled at position T68C

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