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- ChemComp-5XQ: ~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XQ
NameName: ~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

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Chemical information

Composition
Formula: C16H16N4O2S2 / Number of atoms: 40 / Formula weight: 360.454 / Formal charge: 0
Others

5fhu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FHU
History
Create componentDec 22, 2015
Initial releaseSep 13, 2017
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

CACTVS 3.385COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1Nc2scc(n2)c3sc(NC(C)=O)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccccc3OC

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InChI

InChI 1.03InChI=1S/C16H16N4O2S2/c1-9-14(24-16(17-9)18-10(2)21)12-8-23-15(20-12)19-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,19,20)(H,17,18,21)

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InChIKey

InChI 1.03ZADCDCMLLGDCRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5ue4:
proMMP-9desFnII complexed to JNJ0966 INHIBITOR

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