ChemComp-LFF: (2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hyd...

Basic information

• Entry: Database: PDB chemical components / ID: LFF
• Name: Name: (2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid; Synonyms: ACETYL-LEU-PHE-Y(PO2CH2)-PHE-OH

Chemical information

Composition

Formula: C₂₆H₃₅N₂O₆P / Number of atoms: 69 / Formula weight: 502.54 / Formal charge: -1

Others

4uez

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LFF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UEZ

History

Create component	Dec 23, 2014
Initial release	Jan 20, 2016
Modify synonyms	Jun 5, 2020

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Details

SMILES

• ACDLabs 12.01: O=C(O)C(Cc1ccccc1)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc2ccccc2
• CACTVS 3.385: CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(Cc1ccccc1)P(=O)(CC(Cc2ccccc2)C(=O)O)O)NC(=O)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)P(=O)(C[C@@H](Cc2ccccc2)C(=O)O)O)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C26H35N2O6P/c1-18(2)14-23(27-19(3)29)25(30)28-24(16-21-12-8-5-9-13-21)35(33,34)17-22(26(31)32)15-20-10-6-4-7-11-20/h4-13,18,22-24H,14-17H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t22-,23+,24-/m1/s1

InChIKey

• InChI 1.03: GRMCSCYPDCPNRA-TZRRMPRUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid
• OpenEye OEToolkits 1.7.6: (2S)-2-[[[(1R)-1-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-2-phenyl-ethyl]-oxidanyl-phosphoryl]methyl]-3-phenyl-propanoic acid

PDB entries

Showing all 1 items

PDB-4uez:
Crystal structure of the human CARBOXYPEPTIDASE A1 in complex with the PHOSPHINIC INHIBITOR Acetyl-Leu-Phe-Y(PO2CH2)-Phe-OH