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- ChemComp-6X0: 4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6X0
NameName: 4-ethyl-~{N}-[3-(methoxymethyl)-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: C29H33N3O4S / Number of atoms: 70 / Formula weight: 519.655 / Formal charge: 0
Others

5lhh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6X0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LHH
History
Create componentJul 12, 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 3.385CCn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4ccc(OC[CH]5CCNC5)cc4
OpenEye OEToolkits 2.0.5CCn1c2ccsc2cc1C(=O)Nc3cccc(c3COc4ccc(cc4)OCC5CCNC5)COC

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SMILES CANONICAL

CACTVS 3.385CCn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4ccc(OC[C@@H]5CCNC5)cc4
OpenEye OEToolkits 2.0.5CCn1c2ccsc2cc1C(=O)Nc3cccc(c3COc4ccc(cc4)OC[C@@H]5CCNC5)COC

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InChI

InChI 1.03InChI=1S/C29H33N3O4S/c1-3-32-26-12-14-37-28(26)15-27(32)29(33)31-25-6-4-5-21(18-34-2)24(25)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1

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InChIKey

InChI 1.03XTIUXFVWQDSKHY-HXUWFJFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-ethyl-~{N}-[3-(methoxymethyl)-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-5lhh:
Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

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