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- ChemComp-HZD: 4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZD
NameName: 4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium

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Chemical information

Composition
Formula: C38H50N6O6S2 / Number of atoms: 102 / Formula weight: 750.97 / Formal charge: 2
Others

6e8u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E8U
History
Create componentJul 31, 2018
Initial releaseApr 17, 2019
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

ACDLabs 12.01C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O)(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6cccc5)=O
CACTVS 3.385C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccccc16
OpenEye OEToolkits 2.0.6C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@@H]45)c6ccccc16
OpenEye OEToolkits 2.0.6C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]5[C@H]6[C@@H](CS5)NC(=O)N6

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InChI

InChI 1.03InChI=1S/C38H48N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,37H,6-7,12-13,15-16,18-26H2,1H3,(H2-2,39,40,41,42,45,46,47)/p+2/t29-,33-,37-/m1/s1

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InChIKey

InChI 1.03SGYJIWSWMOUKKZ-GTCKRINLSA-P

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SYSTEMATIC NAME

ACDLabs 12.014-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
OpenEye OEToolkits 2.0.65-[(3~{a}~{R},4~{R},6~{a}~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

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PDB entries

Showing all 1 items

PDB-6e8u:
Structure of the Mango-III (A10U) aptamer bound to TO1-Biotin

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