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- ChemComp-485: [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 485
NameName: [2-amino-3-(4-hydroxy-phenyl)-propionylamino]- (3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yl)- acetic acid
Synonyms: SB-284485

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Chemical information

Composition
Formula: C17H24N2O8 / Number of atoms: 51 / Formula weight: 384.381 / Formal charge: 0
Others

1jil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 485 / Model coordinates PDB-ID: 1JIL
History
Create componentJul 5, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Nikkaji / 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 10.04O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2OC(C(O)C(O)C2O)C
CACTVS 3.341C[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[CH](N)Cc2ccc(O)cc2)C(O)=O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)C(C(=O)O)NC(=O)C(Cc2ccc(cc2)O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N)O)O)O

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InChI

InChI 1.03InChI=1S/C17H24N2O8/c1-7-12(21)13(22)14(23)15(27-7)11(17(25)26)19-16(24)10(18)6-8-2-4-9(20)5-3-8/h2-5,7,10-15,20-23H,6,18H2,1H3,(H,19,24)(H,25,26)/t7-,10+,11+,12+,13+,14-,15+/m1/s1

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InChIKey

InChI 1.03KUCHJUZRDGYEDY-HRNUQJICSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,7-anhydro-2,8-dideoxy-2-(L-tyrosylamino)-D-threo-L-galacto-octonic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1jil:
Crystal structure of S. aureus TyrRS in complex with SB284485

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