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- ChemComp-K5E: (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: K5E
NameName: (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione

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Chemical information

Composition
Formula: C14H16N2O2S / Number of atoms: 35 / Formula weight: 276.354 / Formal charge: 0
Others

4k5e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K5E
History
Create componentOct 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 11.02S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
CACTVS 3.352O[CH]1CCCC2=C1[CH](NC(=S)N2)c3cccc(O)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)C2C3=C(CCCC3O)NC(=S)N2

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SMILES CANONICAL

CACTVS 3.352O[C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)[C@H]2C3=C(CCCC3O)NC(=S)N2

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InChI

InChI 1.03InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1

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InChIKey

InChI 1.03RZXURKNWIBRDDX-YPMHNXCESA-N

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SYSTEMATIC NAME

ACDLabs 11.02(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
OpenEye OEToolkits 1.6.1(4S)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione

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PDB entries

Showing all 1 items

PDB-3k5e:
The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.

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