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- ChemComp-681: 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 681
NameName: 2-(5-amino-6-oxo-2-phenyl-6H-pyrimidin-1-yl)-N-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-(methylethyl)-2-hydroxyethyl]acetamide
Synonyms: ONO-6818

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Chemical information

Composition
Formula: C23H30N6O4 / Number of atoms: 63 / Formula weight: 454.522 / Formal charge: 0
Others

1fzz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 681 / Model coordinates PDB-ID: 1FZZ
History
Create componentOct 16, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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=C2C(N)=CN=C(c1ccccc1)N2CC(=O)NC(C(O)c3nnc(o3)C(C)(C)C)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[CH](O)c3oc(nn3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[C@H](O)c3oc(nn3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H]([C@@H](c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3

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InChI

InChI 1.03InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1

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InChIKey

InChI 1.03HMPQTEPEMQZWQH-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl}acetamide
OpenEye OEToolkits 1.5.02-(5-amino-6-oxo-2-phenyl-pyrimidin-1-yl)-N-[(1S,2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methyl-butan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-1fzz:
THE CRYSTAL STRUCTURE OF THE COMPLEX OF NON-PEPTIDIC INHIBITOR ONO-6818 AND PORCINE PANCREATIC ELASTASE.

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