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- ChemComp-X16: N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoni... -

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Basic information

EntryDatabase: PDB chemical components / ID: X16
NameName: N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide

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Chemical information

Composition
Formula: C19H21N5O4S / Number of atoms: 50 / Formula weight: 415.466 / Formal charge: 0
Others

4hwp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X16 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HWP
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(nc(nc1N)C)c2)c3)C(N)C(O)C
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(C)nc3c2
OpenEye OEToolkits 1.7.6Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O)N

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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)nc(C)nc3c2
OpenEye OEToolkits 1.7.6Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[C@H]([C@@H](C)O)N

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InChI

InChI 1.03InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1

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InChIKey

InChI 1.03CTJLRNBGVURJQO-QGHHPUGFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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