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- ChemComp-N5S: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: N5S
NameName: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea

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Chemical information

Composition
Formula: C14H16F3N3O4 / Number of atoms: 40 / Formula weight: 347.29 / Formal charge: 0
Others

5qqe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N5S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QQE
History
Create componentMay 3, 2019
Initial releaseDec 18, 2019
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 12.01N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2
CACTVS 3.385Cc1onc(NC(=O)NCC[C](O)(c2oc(C)cc2)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1

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InChIKey

InChI 1.03SFFCNDTYNHNJBV-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
OpenEye OEToolkits 2.0.61-(5-methyl-1,2-oxazol-3-yl)-3-[(3~{S})-4,4,4-tris(fluoranyl)-3-(5-methylfuran-2-yl)-3-oxidanyl-butyl]urea

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PDB entries

Showing all 1 items

PDB-5qqe:
PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-531-494

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