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- ChemComp-1Q9: N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q9
NameName: N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine

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Chemical information

Composition
Formula: C12H17N5O / Number of atoms: 35 / Formula weight: 247.296 / Formal charge: 0
Others

4kac

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KAC
History
Create componentApr 25, 2013
Initial releaseJun 5, 2013
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 12.01n1nnnc1NCc2c(OCC)c(cc(c2)C)C
CACTVS 3.370CCOc1c(C)cc(C)cc1CNc2[nH]nnn2
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1CNc2[nH]nnn2)C)C

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SMILES CANONICAL

CACTVS 3.370CCOc1c(C)cc(C)cc1CNc2[nH]nnn2
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1CNc2[nH]nnn2)C)C

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InChI

InChI 1.03InChI=1S/C12H17N5O/c1-4-18-11-9(3)5-8(2)6-10(11)7-13-12-14-16-17-15-12/h5-6H,4,7H2,1-3H3,(H2,13,14,15,16,17)

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InChIKey

InChI 1.03WHEQZFWVEMEFGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
OpenEye OEToolkits 1.7.6N-[(2-ethoxy-3,5-dimethyl-phenyl)methyl]-1H-1,2,3,4-tetrazol-5-amine

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PDB entries

Showing all 3 items

PDB-4kac:
X-Ray Structure of the complex HaloTag2 with HALTS. Northeast Structural Genomics Consortium (NESG) Target OR150.

PDB-4kaj:
X-Ray Structure of the complex of Haloalkane dehalogenase HaloTag7 with HALTS, Northeast Structural Genomics Consortium (NESG) Target OR151

PDB-4kyv:
Crystal Structure of dehalogenase HaloTag2 with HALTS at the resolution 1.8A. Northeast Structural Genomics Consortium (NESG) Target OR150

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