ChemComp-APV: 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA...

Basic information

• Entry: Database: PDB chemical components / ID: APV
• Name: Name: 6-(5-amino-5-carboxy-pentanoylamino)-3-hydroxymethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid; Synonyms: ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N

Chemical information

Composition

Formula: C₁₃H₁₉N₃O₇S / Number of atoms: 43 / Formula weight: 361.371 / Formal charge: 0

Others

1odn

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

History

Create component	Feb 19, 2003
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

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Details

SMILES

• ACDLabs 10.04: O=C2N1C(C(=O)O)C(SC1C2NC(=O)CCCC(C(=O)O)N)CO
• CACTVS 3.341: N[CH](CCCC(=O)N[CH]1[CH]2S[CH](CO)[CH](N2C1=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: C(CC(C(=O)O)N)CC(=O)NC1C2N(C1=O)C(C(S2)CO)C(=O)O

SMILES CANONICAL

• CACTVS 3.341: N[C@@H](CCCC(=O)N[C@H]1[C@H]2S[C@H](CO)[C@@H](N2C1=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: C(C[C@@H](C(=O)O)N)CC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H]([C@H](S2)CO)C(=O)O

InChI

• InChI 1.03: InChI=1S/C13H19N3O7S/c14-5(12(20)21)2-1-3-7(18)15-8-10(19)16-9(13(22)23)6(4-17)24-11(8)16/h5-6,8-9,11,17H,1-4,14H2,(H,15,18)(H,20,21)(H,22,23)/t5-,6+,8+,9+,11+/m0/s1

InChIKey

• InChI 1.03: ONQGMOJLKCORAC-DANLAGSESA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 1 items

PDB-1odn:
ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (OXYGEN-EXPOSED PRODUCT FROM ANAEROBIC AC-VINYLGLYCINE FE COMPLEX)