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- ChemComp-SQ0: 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SQ0
NameName: 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione

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Chemical information

Composition
Formula: C14H24N2O5 / Number of atoms: 45 / Formula weight: 300.351 / Formal charge: 0
Others

7mga

Type: non-polymer / PDB classification: HETAIN / Three letter code: SQ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MGA
History
Create componentApr 12, 2021
Initial releaseJun 16, 2021
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

ACDLabs 12.01O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O
CACTVS 3.385OCCCCCCNC1=C(NCCOCCO)C(=O)C1=O
OpenEye OEToolkits 2.0.7C(CCCO)CCNC1=C(C(=O)C1=O)NCCOCCO

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SMILES CANONICAL

CACTVS 3.385OCCCCCCNC1=C(NCCOCCO)C(=O)C1=O
OpenEye OEToolkits 2.0.7C(CCCO)CCNC1=C(C(=O)C1=O)NCCOCCO

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InChI

InChI 1.03InChI=1S/C14H24N2O5/c17-7-4-2-1-3-5-15-11-12(14(20)13(11)19)16-6-9-21-10-8-18/h15-18H,1-10H2

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InChIKey

InChI 1.03RJWRZWAPNJTDAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
OpenEye OEToolkits 2.0.73-[2-(2-hydroxyethyloxy)ethylamino]-4-(6-oxidanylhexylamino)cyclobut-3-ene-1,2-dione

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PDB entries

Showing all 6 items

PDB-7mg5:
Concanavalin A bound to a DNA glycoconjugate, Man-ATAT

PDB-7mg6:
Concanavalin A bound to a DNA glycoconjugate, Man-AGCT

PDB-7mg7:
Concanavalin A bound to a DNA glycoconjugate, Man-GTAC

PDB-7mg8:
Concanavalin A bound to a DNA glycoconjugate, Man-CGCG

PDB-7mg9:
Concanavalin A bound to DNA glycoconjugates, Man-TTTT and Man-AAAA

PDB-7mga:
Concanavalin A bound to a DNA glycoconjugate, Man-AAATTT

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