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- ChemComp-G5W: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: G5W
NameName: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

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Chemical information

Composition
Formula: C15H17N3O3S / Number of atoms: 39 / Formula weight: 319.379 / Formal charge: 0
Others

6hi4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G5W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HI4
History
Create componentAug 29, 2018
Initial releaseFeb 20, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385COc1cccc(c1)c2sc(NC(=O)[CH](C)N)nc2C(C)=O
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cccc(c2)OC)C(=O)C)N

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)c2sc(NC(=O)[C@@H](C)N)nc2C(C)=O
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)OC)C(=O)C)N

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InChI

InChI 1.03InChI=1S/C15H17N3O3S/c1-8(16)14(20)18-15-17-12(9(2)19)13(22-15)10-5-4-6-11(7-10)21-3/h4-8H,16H2,1-3H3,(H,17,18,20)/t8-/m1/s1

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InChIKey

InChI 1.03RXAAAHIWJRPSEA-MRVPVSSYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

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PDB entries

Showing all 1 items

PDB-6hi4:
The ATAD2 bromodomain in complex with compound 7

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