ChemComp-M11: N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-...

Basic information

• Entry: Database: PDB chemical components / ID: M11
• Name: Name: N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine

Chemical information

Composition

Formula: C₁₅H₂₆N₂O₇S / Number of atoms: 51 / Formula weight: 378.441 / Formal charge: 0

Others

2vcm

Type: non-polymer / PDB classification: HETAIN / Three letter code: M11 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VCM

History

Create component	Sep 25, 2007
Modify descriptor	Jun 4, 2011

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

Details

SMILES

• ACDLabs 10.04: O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C
• CACTVS 3.341: CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)[CH](C)S)C(O)=O
• OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)O)OC(=O)C(C(C)S)NC(=O)CCCC(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.341: CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)[C@H](C)S)C(O)=O
• OpenEye OEToolkits 1.5.0: CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)CCC[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,11-,12+/m0/s1

InChIKey

• InChI 1.03: SEWFXDOLNMAGTP-FSZOTQKASA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N~6~-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine
• OpenEye OEToolkits 1.5.0: (2S)-2-amino-6-[[(2R,3S)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1-oxo-3-sulfanyl-butan-2-yl]amino]-6-oxo-hexanoic acid

PDB entries

Showing all 2 items

PDB-2vcm:
Isopenicillin N synthase with substrate analogue AsMCOV

PDB-2ve1:
Isopenicillin N synthase with substrate analogue AsMCOV (oxygen exposed 1min 20bar)