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- ChemComp-J7J: N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: J7J
NameName: N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea

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Chemical information

Composition
Formula: C18H13BrClN5O2S / Number of atoms: 41 / Formula weight: 478.75 / Formal charge: 0
Others

6eg2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J7J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EG2
History
Create componentAug 20, 2018
Initial releaseOct 31, 2018
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 12.01c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl
CACTVS 3.385Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO

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SMILES CANONICAL

CACTVS 3.385Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO

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InChI

InChI 1.03InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27)

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InChIKey

InChI 1.03SCBJKSKAVQQJMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
OpenEye OEToolkits 2.0.61-(5-azanyl-2-chloranyl-pyridin-4-yl)-3-[4-bromanyl-3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-1,2-thiazol-5-yl]urea

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PDB entries

Showing all 1 items

PDB-6eg2:
Crystal structure of human BRM in complex with compound 16

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