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- ChemComp-6X3: 4-methyl-N-[4-[[4-[(1-methyl-4-piperidyl)oxy]phenoxy]methyl]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6X3
NameName: 4-methyl-N-[4-[[4-[(1-methyl-4-piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

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Chemical information

Composition
Formula: C27H29N3O3S / Number of atoms: 63 / Formula weight: 475.602 / Formal charge: 0
Others

5lhg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6X3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LHG
History
Create componentJul 12, 2016
Modify nameJul 19, 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 3.385CN1CCC(CC1)Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2
OpenEye OEToolkits 2.0.5Cn1c2ccsc2cc1C(=O)Nc3ccc(cc3)COc4ccc(cc4)OC5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2
OpenEye OEToolkits 2.0.5Cn1c2ccsc2cc1C(=O)Nc3ccc(cc3)COc4ccc(cc4)OC5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C27H29N3O3S/c1-29-14-11-23(12-15-29)33-22-9-7-21(8-10-22)32-18-19-3-5-20(6-4-19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,23H,11-12,14-15,18H2,1-2H3,(H,28,31)

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InChIKey

InChI 1.03QRQLCDKOOHBATG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-methyl-~{N}-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5lhg:
Structure of the KDM1A/CoREST complex with the inhibitor 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

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