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- ChemComp-8Y1: 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8Y1
NameName: 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one

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Chemical information

Composition
Formula: C20H19N3OS / Number of atoms: 44 / Formula weight: 349.449 / Formal charge: 0
Others

5v4j
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8Y1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V4J
History
Create componentMar 18, 2017
Initial releaseAug 19, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01NCC(c1ccccc1)N3CCc2c(csc2C3=O)c4cnccc4
CACTVS 3.385NC[CH](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CN)N2CCc3c(csc3C2=O)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385NC[C@H](N1CCc2c(scc2c3cccnc3)C1=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H](CN)N2CCc3c(csc3C2=O)c4cccnc4

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InChI

InChI 1.03InChI=1S/C20H19N3OS/c21-11-18(14-5-2-1-3-6-14)23-10-8-16-17(13-25-19(16)20(23)24)15-7-4-9-22-12-15/h1-7,9,12-13,18H,8,10-11,21H2/t18-/m0/s1

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InChIKey

InChI 1.03XFQSGUURGVJNCH-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
OpenEye OEToolkits 2.0.66-[(1~{R})-2-azanyl-1-phenyl-ethyl]-3-pyridin-3-yl-4,5-dihydrothieno[2,3-c]pyridin-7-one

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PDB entries

Showing all 1 items

PDB-6wkz:
Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(1R)-2-AMINO-1-PHENYLETHYL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE

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