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- ChemComp-545: [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 545
NameName: [2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(1,3,4,5-tetrahydroxy-4-hydroxymethyl-piperidin-2-yl)- acetic acid butyl ester
Synonyms: SB-243545

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Chemical information

Composition
Formula: C21H33N3O9 / Number of atoms: 66 / Formula weight: 471.501 / Formal charge: 0
Others

1jik

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 545 / Model coordinates PDB-ID: 1JIK
History
Create componentJul 5, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / 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(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
CACTVS 3.341CCCCOC(=O)[CH](NC(=O)[CH](N)Cc1ccc(O)cc1)[CH]2[CH](O)[C](O)(CO)[CH](O)CN2O
OpenEye OEToolkits 1.5.0CCCCOC(=O)C(C1C(C(C(CN1O)O)(CO)O)O)NC(=O)C(Cc2ccc(cc2)O)N

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SMILES CANONICAL

CACTVS 3.341CCCCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O
OpenEye OEToolkits 1.5.0CCCCOC(=O)[C@H]([C@H]1[C@@H]([C@@]([C@H](C[N@@]1O)O)(CO)O)O)NC(=O)[C@H](Cc2ccc(cc2)O)N

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InChI

InChI 1.03InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1

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InChIKey

InChI 1.03IPZUTNGJHRAITA-FULAYSDLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoate
OpenEye OEToolkits 1.5.0butyl (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1S,2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl]ethanoate

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PDB entries

Showing all 1 items

PDB-1jik:
Crystal structure of S. aureus TyrRS in complex with SB-243545

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