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- ChemComp-6W1: 4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6W1
NameName: 4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

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Chemical information

Composition
Formula: C26H27N3O3S / Number of atoms: 60 / Formula weight: 461.576 / Formal charge: 0
Others

5lgu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6W1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LGU
History
Create componentJul 8, 2016
Initial releaseFeb 22, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[CH]5CCNC5)cc4
OpenEye OEToolkits 2.0.5Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OCC5CCNC5

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SMILES CANONICAL

CACTVS 3.385Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[C@@H]5CCNC5)cc4
OpenEye OEToolkits 2.0.5Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OC[C@@H]5CCNC5

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InChI

InChI 1.03InChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1

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InChIKey

InChI 1.03OAZVHMYGOGQYLZ-GOSISDBHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5lgu:
Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 34

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