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- ChemComp-WMM: N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: WMM
NameName: N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine

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Chemical information

Composition
Formula: C12H11N5S2 / Number of atoms: 30 / Formula weight: 289.379 / Formal charge: 0
Others

3w4m
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WMM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W4M
History
Create componentJan 22, 2013
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 12.01n1c(csc1Nc2ccccc2)CSc3nncn3
CACTVS 3.370C(Sc1[nH]cnn1)c2csc(Nc3ccccc3)n2
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2nc(cs2)CSc3[nH]cnn3

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SMILES CANONICAL

CACTVS 3.370C(Sc1[nH]cnn1)c2csc(Nc3ccccc3)n2
OpenEye OEToolkits 1.7.6c1ccc(cc1)Nc2nc(cs2)CSc3[nH]cnn3

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InChI

InChI 1.03InChI=1S/C12H11N5S2/c1-2-4-9(5-3-1)15-12-16-10(7-19-12)6-18-11-13-8-14-17-11/h1-5,7-8H,6H2,(H,15,16)(H,13,14,17)

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InChIKey

InChI 1.03WLZCMHNSPJKOQN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
OpenEye OEToolkits 1.7.6N-phenyl-4-(4H-1,2,4-triazol-3-ylsulfanylmethyl)-1,3-thiazol-2-amine

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PDB entries

Showing all 1 items

PDB-5b5o:
Crystal structure of the catalytic domain of MMP-13 complexed with N-phenyl-4-((4H-1,2,4-triazol-3-ylsulfanyl)methyl)-1,3-thiazol-2-amine

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