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- ChemComp-MLN: (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: MLN
NameName: (S)-2-(phosphonoxy)caproyl-L-leucyl-P-nitroanilide

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Chemical information

Composition
Formula: C18H28N3O8P / Number of atoms: 58 / Formula weight: 445.404 / Formal charge: 0
Others

1bsj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MLN / Model coordinates PDB-ID: 1BSJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / ZINC / 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 10.04O=C(Nc1ccc(cc1)[N+]([O-])=O)C(NC(=O)C(OP(=O)(O)O)CCCC)CC(C)C
CACTVS 3.341CCCC[CH](O[P](O)(O)=O)C(=O)N[CH](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCCCC(C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](O[P](O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1

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InChIKey

InChI 1.03HARXAJAHMRMERT-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-nitrophenyl)-N~2~-[(2S)-2-(phosphonooxy)hexanoyl]-L-leucinamide
OpenEye OEToolkits 1.5.0[(2S)-1-[[(2S)-4-methyl-1-[(4-nitrophenyl)amino]-1-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1bsj:
COBALT DEFORMYLASE INHIBITOR COMPLEX FROM E.COLI

PDB-1bsk:
ZINC DEFORMYLASE INHIBITOR COMPLEX FROM E.COLI

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