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- ChemComp-U81: 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}p... -

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Basic information

EntryDatabase: PDB chemical components / ID: U81
NameName: 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one

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Chemical information

Composition
Formula: C19H19Br2N3O2S / Number of atoms: 46 / Formula weight: 513.246 / Formal charge: 0
Others

6wqt

Type: non-polymer / PDB classification: HETAIN / Three letter code: U81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WQT
History
Create componentApr 30, 2020
Initial releaseApr 21, 2021
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 12.01c1(Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs4)=O
CACTVS 3.385Brc1cc(Br)c2OCC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1
OpenEye OEToolkits 2.0.7c1csc2c1NC(=CC2=O)NCCCNC3CCOc4c3cc(cc4Br)Br

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SMILES CANONICAL

CACTVS 3.385Brc1cc(Br)c2OCC[C@@H](NCCCNC3=CC(=O)c4sccc4N3)c2c1
OpenEye OEToolkits 2.0.7c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(cc4Br)Br

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InChI

InChI 1.03InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03NNTYBKTXMKBRFA-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4H)-one
OpenEye OEToolkits 2.0.75-[3-[[(4~{R})-6,8-bis(bromanyl)-3,4-dihydro-2~{H}-chromen-4-yl]amino]propylamino]-4~{H}-thieno[3,2-b]pyridin-7-one

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PDB entries

Showing all 1 items

PDB-6wqt:
Xanthomonas citri Methionyl-tRNA synthetase in complex with REP3123

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