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- ChemComp-AXZ: 2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypr... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXZ
NameName: 2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid

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Chemical information

Composition
Formula: C11H18N2O5S / Number of atoms: 37 / Formula weight: 290.336 / Formal charge: 0
Others

4cs4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CS4
History
Create componentMar 5, 2014
Initial releaseApr 30, 2014
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(O)C(NS(O)(O)c1ccc(cc1)CCN)CO
CACTVS 3.385NCCc1ccc(cc1)[S](O)(O)N[CH](CO)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(NC(CO)C(=O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385NCCc1ccc(cc1)[S](O)(O)N[C@@H](CO)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(N[C@@H](CO)C(=O)O)(O)O

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InChI

InChI 1.03InChI=1S/C11H18N2O5S/c12-6-5-8-1-3-9(4-2-8)19(17,18)13-10(7-14)11(15)16/h1-4,10,13-14,17-18H,5-7,12H2,(H,15,16)/t10-/m0/s1

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InChIKey

InChI 1.03SQBHFIANGBPIBX-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[4-(2-aminoethyl)phenyl](dihydroxy)-lambda~4~-sulfanyl}-L-serine
OpenEye OEToolkits 1.7.6(2S)-2-[[[4-(2-azanylethyl)phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]amino]-3-oxidanyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-4cs4:
Catalytic domain of Pyrrolysyl-tRNA synthetase mutant Y306A, Y384F in complex with AMPPNP

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