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- ChemComp-409: N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 409
NameName: N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

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Chemical information

Composition
Formula: C18H19N5O4S / Number of atoms: 47 / Formula weight: 401.44 / Formal charge: 0
Others

4hwo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 409 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HWO
History
Create componentNov 19, 2012
Initial releaseSep 18, 2013
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 12.01O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O

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InChI

InChI 1.03InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1

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InChIKey

InChI 1.03QIPHQMPGDDKWIL-HWPZZCPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
OpenEye OEToolkits 1.7.6(2S,3R)-2-azanyl-N-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonyl-3-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4hwo:
Crystal structure of E. coli Threonyl-tRNA synthetase bound to a novel inhibitor

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