ChemComp-OAE: (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methy...

Basic information

• Entry: Database: PDB chemical components / ID: OAE
• Name: Name: (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Chemical information

Composition

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

Others

3nfb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OAE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NFB

History

Create component	Apr 1, 2011
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

• External links: UniChem / ChemSpider / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
• CACTVS 3.370: CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O
• OpenEye OEToolkits 1.7.0: CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O)C

SMILES CANONICAL

• CACTVS 3.370: CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O
• OpenEye OEToolkits 1.7.0: CC1([C@@H](N[C@@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C

InChI

• InChI 1.03: InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13+/m1/s1

InChIKey

• InChI 1.03: KDAWOPKDXRJNHV-BLFANLJRSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• OpenEye OEToolkits 1.7.0: (2S,4S)-2-[(1R)-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

PDB entries

Showing all 1 items

PDB-3nfb:
Crystal structure of the N-terminal beta-aminopeptidase BapA in complex with hydrolyzed ampicillin