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- ChemComp-88T: (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 88T
NameName: (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione

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Chemical information

Composition
Formula: C22H32N6O9 / Number of atoms: 69 / Formula weight: 524.524 / Formal charge: 0
Others

7ph3

Type: non-polymer / PDB classification: HETAIN / Three letter code: 88T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PH3
History
Create componentOct 7, 2021
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 3.385O=C1C[N]2CC[N](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1
OpenEye OEToolkits 2.0.7C1CC(=O)N(C1=O)CCN=C2CN3CCN(CCN4CCN(CC3)CC(=O)OOC(=O)C4)CC(=O)OO2

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SMILES CANONICAL

CACTVS 3.385O=C1C[N@@]2CC[N@@](CC[N@]3CC[N@@](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1
OpenEye OEToolkits 2.0.7C1CC(=O)N(C1=O)CC/N=C\2/C[N@@]3CC[N@@](CC[N@]4CC[N@@](CC3)CC(=O)OOC(=O)C4)CC(=O)OO2

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InChI

InChI 1.06InChI=1S/C22H32N6O9/c29-18-1-2-19(30)28(18)4-3-23-17-13-24-5-7-25(14-20(31)35-34-17)9-11-27-12-10-26(8-6-24)15-21(32)36-37-22(33)16-27/h1-16H2/b23-17-

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InChIKey

InChI 1.06KCVYYVOXIBCERI-QJOMJCCJSA-N

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PDB entries

Showing all 4 items

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

PDB-7ph3:
AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position A60C

PDB-7ph4:
AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position T68C

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

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