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- ChemComp-74G: 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74G
NameName: 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium

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Chemical information

Composition
Formula: C38H51N6O6S2 / Number of atoms: 103 / Formula weight: 751.978 / Formal charge: 1
Others

5t24
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T24
History
Create componentAug 23, 2016
Initial releaseMay 24, 2017
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 12.01C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)CN3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)=O
CACTVS 3.385C[n+]1ccc(C[CH]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccccc16
OpenEye OEToolkits 2.0.5C[n+]1ccc(c2c1cccc2)CC3N(c4ccccc4S3)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6

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SMILES CANONICAL

CACTVS 3.385C[n+]1ccc(C[C@@H]2Sc3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16
OpenEye OEToolkits 2.0.5C[n+]1ccc(c2c1cccc2)C[C@H]3N(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/C38H50N6O6S2/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/h2-5,8-11,14,17,29,33,36-37H,6-7,12-13,15-16,18-26H2,1H3,(H3-,39,40,41,42,45,46,47)/p+1/t29-,33-,36-,37-/m0/s1

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InChIKey

InChI 1.03BXBHTLUUPXOIJA-SDUHKGLLSA-O

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
OpenEye OEToolkits 2.0.55-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[2-[2-[2-[2-[(2~{S})-2-[(1-methylquinolin-1-ium-4-yl)methyl]-2~{H}-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

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PDB-5v3f:
Co-crystal structure of the fluorogenic RNA Mango

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