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- ChemComp-1B2: N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 1B2
NameName: N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide

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Chemical information

Composition
Formula: C17H18N4O4S / Number of atoms: 44 / Formula weight: 374.414 / Formal charge: 0
Others

4hwr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1B2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HWR
History
Create componentNov 19, 2012
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(N)C(O)C
CACTVS 3.370C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)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)c2ccc3n[nH]cc3c2
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)O

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InChI

InChI 1.03InChI=1S/C17H18N4O4S/c1-10(22)16(18)17(23)21-26(24,25)14-4-2-3-11(8-14)12-5-6-15-13(7-12)9-19-20-15/h2-10,16,22H,18H2,1H3,(H,19,20)(H,21,23)/t10-,16+/m1/s1

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InChIKey

InChI 1.03RDKBQXPBHLCILS-HWPZZCPQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
OpenEye OEToolkits 1.7.6(2S,3R)-2-azanyl-N-[3-(2H-indazol-5-yl)phenyl]sulfonyl-3-oxidanyl-butanamide

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PDB entries

Showing all 2 items

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

PDB-4hwt:
Crystal structure of human Threonyl-tRNA synthetase bound to a novel inhibitor

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