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- ChemComp-629: [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 629
NameName: [2-amino-3-(4-hydroxy-phenyl)-propionylamino]-(1,3,4,5-tetrahydroxy-4-hydroxymethyl-piperidin-2-yl)- acetic acid
Synonyms: SB-239629

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Chemical information

Composition
Formula: C17H25N3O9 / Number of atoms: 54 / Formula weight: 415.395 / Formal charge: 0
Others

1jij

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 629 / Model coordinates PDB-ID: 1JIJ
History
Create componentJul 5, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[C](O)(CO)[CH](O)CN2O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)NC(C2C(C(C(CN2O)O)(CO)O)O)C(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@](O)(CO)[C@@H](O)CN2O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@]([C@H](C[N@@]2O)O)(CO)O)O)C(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1

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InChIKey

InChI 1.03YNVYTCBBBGXDHW-NCBDHNCWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid
OpenEye OEToolkits 1.5.0(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]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1jij:
Crystal structure of S. aureus TyrRS in complex with SB-239629

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