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- ChemComp-KZ9: (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZ9
NameName: (S)-4-(3-hydroxyphenyl)-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
Synonyms: (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one

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Chemical information

Composition
Formula: C14H14N2O2S / Number of atoms: 33 / Formula weight: 274.338 / Formal charge: 0
Others

2x7c

Type: non-polymer / PDB classification: HETAIN / Three letter code: KZ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X7C
History
Create componentFeb 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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=C3C1=C(NC(=S)NC1c2cccc(O)c2)CCC3
CACTVS 3.352Oc1cccc(c1)[CH]2NC(=S)NC3=C2C(=O)CCC3
OpenEye OEToolkits 1.6.1c1cc(cc(c1)O)C2C3=C(CCCC3=O)NC(=S)N2

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SMILES CANONICAL

CACTVS 3.352Oc1cccc(c1)[C@@H]2NC(=S)NC3=C2C(=O)CCC3
OpenEye OEToolkits 1.6.1c1cc(cc(c1)O)[C@H]2C3=C(CCCC3=O)NC(=S)N2

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InChI

InChI 1.03InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1

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InChIKey

InChI 1.03BJTGVSGWTIUCSM-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
OpenEye OEToolkits 1.6.1(4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

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PDB entries

Showing all 1 items

PDB-2x7c:
Crystal structure of human kinesin Eg5 in complex with (S)-enastron

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