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- ChemComp-819: ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 819
NameName: ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate

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Chemical information

Composition
Formula: C21H24N4O4S / Number of atoms: 54 / Formula weight: 428.505 / Formal charge: 0
Others

3hhu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 819 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HHU
History
Create componentMay 21, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 10.04O=C(OCC)NCc3ccc(n1c(nnc1S)c2cc(c(O)cc2O)C(C)C)cc3
CACTVS 3.341CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O
OpenEye OEToolkits 1.5.0CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3O)O)C(C)C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O
OpenEye OEToolkits 1.5.0CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3O)O)C(C)C

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InChI

InChI 1.03InChI=1S/C21H24N4O4S/c1-4-29-21(28)22-11-13-5-7-14(8-6-13)25-19(23-24-20(25)30)16-9-15(12(2)3)17(26)10-18(16)27/h5-10,12,26-27H,4,11H2,1-3H3,(H,22,28)(H,24,30)

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InChIKey

InChI 1.03VVLULBZUIUWMQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
OpenEye OEToolkits 1.5.0ethyl N-[[4-[3-(2,4-dihydroxy-5-propan-2-yl-phenyl)-5-sulfanyl-1,2,4-triazol-4-yl]phenyl]methyl]carbamate

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PDB entries

Showing all 2 items

PDB-3hhu:
Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819}

PDB-7u4c:
Borrelia burgdorferi HtpG N-terminal domain (1-228) in complex with BX-2819

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