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- ChemComp-NAT: ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYR... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NAT
NameName: ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Synonyms: MONASTROL
Commentinhibitor*YM

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Chemical information

Composition
Formula: C14H16N2O3S / Number of atoms: 36 / Formula weight: 292.353 / Formal charge: 0
Others

1q0b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NAT / Model coordinates PDB-ID: 1Q0B
History
Create componentJul 21, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04S=C2NC(c1cc(O)ccc1)C(=C(N2)C)C(=O)OCC
CACTVS 3.341CCOC(=O)C1=C(C)NC(=S)N[CH]1c2cccc(O)c2
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)O)C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C(NC(=S)N[C@H]1c2cccc(c2)O)C

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InChI

InChI 1.03InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

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InChIKey

InChI 1.03LOBCDGHHHHGHFA-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
OpenEye OEToolkits 1.5.0ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

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PDB entries

Showing all 2 items

PDB-1q0b:
Crystal structure of the motor protein KSP in complex with ADP and monastrol

PDB-1x88:
Human Eg5 motor domain bound to Mg-ADP and monastrol

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