ChemComp-PN1: (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-O...

Basic information

• Entry: Database: PDB chemical components / ID: PN1
• Name: Name: (2S,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Chemical information

Composition

Formula: C₁₆H₁₉N₃O₄S / Number of atoms: 43 / Formula weight: 349.405 / Formal charge: 0

Others

1unb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PN1 / Model coordinates PDB-ID: 1UNB

History

Create component	Sep 9, 2003
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 10.04: O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
• CACTVS 3.341: CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O
• OpenEye OEToolkits 1.5.0: CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C

SMILES CANONICAL

• CACTVS 3.341: CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
• OpenEye OEToolkits 1.5.0: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](c3ccccc3)N)C(=O)O)C

InChI

• InChI 1.03: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10+,11-,14+/m0/s1

InChIKey

• InChI 1.03: AVKUERGKIZMTKX-BBGACYKPSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2S,5R,6R)-6-{[(2S)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• OpenEye OEToolkits 1.5.0: (2S,5R,6R)-6-[[(2S)-2-amino-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

PDB entries

Showing all 2 items

PDB-1unb:
Deacetoxycephalosporin C synthase complexed with 2-oxoglutarate and ampicillin

PDB-1w2n:
Deacetoxycephalosporin C synthase (with a N-terminal his-tag) in complex with Fe(II) and ampicillin