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- ChemComp-5TG: ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5TG
NameName: ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate

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Chemical information

Composition
Formula: C25H39N3O3 / Number of atoms: 70 / Formula weight: 429.595 / Formal charge: 0
Others

5f08

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5TG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F08
History
Create componentNov 28, 2015
Initial releaseFeb 3, 2016
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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 3.385CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.4CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.4CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3

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InChI

InChI 1.03InChI=1S/C25H39N3O3/c1-25(2,3)31-24(30)26(4)19-21-7-10-22(11-8-21)27-17-13-20(14-18-27)9-12-23(29)28-15-5-6-16-28/h7-8,10-11,20H,5-6,9,12-19H2,1-4H3

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InChIKey

InChI 1.03IWVJBZLBIWIKGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate

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PDB entries

Showing all 1 items

PDB-5f08:
Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 14 at 1.92A resolution

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