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- ChemComp-6S5: (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6S5
NameName: (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C21H25N3O3 / Number of atoms: 52 / Formula weight: 367.441 / Formal charge: 0
Others

5ke3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6S5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KE3
History
Create componentJun 10, 2016
Initial releaseAug 3, 2016
External linksUniChem / ChemSpider / 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 3.385O=C(NCc1occc1)C2CCN(CC2)C(=O)[CH]3Cc4ccccc4CN3
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CC(NC2)C(=O)N3CCC(CC3)C(=O)NCc4ccco4

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1occc1)C2CCN(CC2)C(=O)[C@@H]3Cc4ccccc4CN3
OpenEye OEToolkits 2.0.5c1ccc2c(c1)C[C@H](NC2)C(=O)N3CCC(CC3)C(=O)NCc4ccco4

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InChI

InChI 1.03InChI=1S/C21H25N3O3/c25-20(23-14-18-6-3-11-27-18)15-7-9-24(10-8-15)21(26)19-12-16-4-1-2-5-17(16)13-22-19/h1-6,11,15,19,22H,7-10,12-14H2,(H,23,25)/t19-/m0/s1

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InChIKey

InChI 1.03CHWQZRDDUSGKFB-IBGZPJMESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-(furan-2-ylmethyl)-1-[[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl]piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5ke3:
Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a

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