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- ChemComp-W02: 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: W02
NameName: 2,6-dimethyl-1-(3-[3-methyl-5-isoxazolyl]-propanyl)-4-[4-methyl-2H-tetrazol-2-yl]-phenol
Synonyms: WIN68934

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Chemical information

Composition
Formula: C17H21N5O2 / Number of atoms: 45 / Formula weight: 327.381 / Formal charge: 0
Others

1qjx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W02 / Model coordinates PDB-ID: 1QJX
History
Create componentJul 20, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
CACTVS 3.341Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1OCCCc2cc(no2)C)C)n3nc(nn3)C

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InChI

InChI 1.03InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3

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InChIKey

InChI 1.03DRCNRTRGWUYJBH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole
OpenEye OEToolkits 1.5.02-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-methyl-1,2,3,4-tetrazole

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PDB entries

Showing all 1 items

PDB-1qjx:
HUMAN RHINOVIRUS 16 COAT PROTEIN IN COMPLEX WITH ANTIVIRAL COMPOUND WIN68934

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