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- ChemComp-JGM: {N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propa... -

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Basic information

EntryDatabase: PDB chemical components / ID: JGM
NameName: {N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide

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Chemical information

Composition
Formula: C11H15N3O3 / Number of atoms: 32 / Formula weight: 237.255 / Formal charge: 0
Others

5qdx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JGM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QDX
History
Create componentSep 10, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / ChemicalBook / PubChem / SureChEMBL / 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 12.01c1(ccc(CC(NC(C)=O)C(=O)NN)cc1)O
CACTVS 3.385CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NN
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1ccc(cc1)O)C(=O)NN

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NN

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InChI

InChI 1.03InChI=1S/C11H15N3O3/c1-7(15)13-10(11(17)14-12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1

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InChIKey

InChI 1.03CRZZRSWETKBGET-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (non-preferred name)
OpenEye OEToolkits 2.0.6~{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide

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PDB entries

Showing all 2 items

PDB-5qdx:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000484a

PDB-5r9b:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a in complex with MAP kinase p38-alpha

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