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- ChemComp-OQ5: 20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: OQ5
NameName: 20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20- ...Name: 20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid

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Chemical information

Composition
Formula: C41H76N4O12 / Number of atoms: 133 / Formula weight: 817.062 / Formal charge: 0
Others

6yg9

Type: non-polymer / PDB classification: HETAIN / Three letter code: OQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YG9
History
Create componentMar 27, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C41H76N4O12/c1-3-45(4-2)39(49)34-57-32-30-55-28-26-43-38(48)33-56-31-29-54-27-25-42-36(46)24-23-35(41(52)53)44-37(47)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-40(50)51/h35H,3-34H2,1-2H3,(H,42,46)(H,43,48)(H,44,47)(H,50,51)(H,52,53)/t35-/m0/s1

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InChIKey

InChI 1.03WDVDVVCOWIIDFM-DHUJRADRSA-N

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PDB entries

Showing all 1 items

PDB-6yg9:
CRYSTAL STRUCTURE OF HUMAN SERUM ALBUMIN (HSA) IN COMPLEX WITH GN-07.

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