ChemComp-LA9: (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)pho...

Basic information

• Entry: Database: PDB chemical components / ID: LA9
• Name: Name: (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid; Synonyms: Acetyl-Leu-Ala-y(PO2CH2)-homoPhe-OH

Chemical information

Composition

Formula: C₂₁H₃₃N₂O₆P / Number of atoms: 63 / Formula weight: 440.47 / Formal charge: 0

Others

4uee

ACY

LEU

WN6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LA9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UEE / Subcomponent: ACY, LEU, WN6

History

Create component	Dec 17, 2014
Initial release	Jan 20, 2016
Modify synonyms	Mar 1, 2021

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Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C)P(=O)(O)CC(C(=O)O)CCc1ccccc1)CC(C)C)C
• CACTVS 3.385: CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(C)P(=O)(CC(CCc1ccccc1)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](C)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O

InChI

• InChI 1.03: InChI=1S/C21H33N2O6P/c1-14(2)12-19(22-15(3)24)20(25)23-16(4)30(28,29)13-18(21(26)27)11-10-17-8-6-5-7-9-17/h5-9,14,16,18-19H,10-13H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t16-,18-,19+/m1/s1

InChIKey

• InChI 1.03: PRXYUEILDUCTTM-QRQLOZEOSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 1 items

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