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- ChemComp-T52: N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: T52
NameName: N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide
Synonyms: ~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide

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Chemical information

Composition
Formula: C30H39N4O8S / Number of atoms: 82 / Formula weight: 615.718 / Formal charge: 1
Others

7b9x

Type: non-polymer / PDB classification: HETAIN / Three letter code: T52 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B9X
History
Create componentDec 15, 2020
Modify synonymsMar 13, 2021
Initial releaseJan 12, 2022
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 3.385CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
OpenEye OEToolkits 2.0.7CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCC[NH3+]

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SMILES CANONICAL

CACTVS 3.385CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
OpenEye OEToolkits 2.0.7CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCC[NH3+]

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InChI

InChI 1.03InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3/p+1

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InChIKey

InChI 1.03QPZLILYRGDXDKP-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7b9x:
NMR2 structure of TRIM24-BD in complex with a precursor of IACS-9571

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