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- ChemComp-NVD: N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: NVD
NameName: N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine

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Chemical information

Composition
Formula: C11H15N5 / Number of atoms: 31 / Formula weight: 217.27 / Formal charge: 0
Others

5qr8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NVD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QR8
History
Create componentMay 28, 2019
Initial releaseAug 7, 2019
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 12.01N(C)(C)c2ccc(CNn1cnnc1)cc2
CACTVS 3.385CN(C)c1ccc(CNn2cnnc2)cc1
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CNn2cnnc2

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(CNn2cnnc2)cc1
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CNn2cnnc2

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InChI

InChI 1.03InChI=1S/C11H15N5/c1-15(2)11-5-3-10(4-6-11)7-14-16-8-12-13-9-16/h3-6,8-9,14H,7H2,1-2H3

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InChIKey

InChI 1.03ZPORTAACPUBAHX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
OpenEye OEToolkits 2.0.6~{N}-[[4-(dimethylamino)phenyl]methyl]-1,2,4-triazol-4-amine

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PDB entries

Showing all 6 items

PDB-5qr8:
PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z57258487

PDB-5rx0:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z57258487

PDB-5ryq:
EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z57258487

PDB-5skz:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z57258487

PDB-5sn9:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z57258487

PDB-8plt:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 30.

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