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- ChemComp-AXL: 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXL
NameName: 2-{1-[2-amino-2-(4-hydroxy-phenyl)-acetylamino]-2-oxo-ethyl}-5,5-dimethyl-thiazolidine-4-carboxylic acid
Synonyms: AMOXICILLIN, bound form

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Chemical information

Composition
Formula: C16H21N3O5S / Number of atoms: 46 / Formula weight: 367.42 / Formal charge: 0
Others

1ll9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1LL9
History
Create componentMay 7, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 22, 2012
Modify synonymsJun 5, 2020
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(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc(O)cc2)N
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C=O
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccc(cc2)O)N)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccc(cc2)O)N)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1

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InChIKey

InChI 1.03SMLJDSWXGVMNTH-NRWUCQMLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4S)-2-[(1R)-1-[[(2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 7 items

1ll9

3n7w

4ebn

6i1e

6i1f

6kgv

9bis

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