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- ChemComp-RL2: N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METH... -

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Basic information

EntryDatabase: PDB chemical components / ID: RL2
NameName: N-[3-carboxy-2-hydroxy-propionyl]-L-homophenylalanyl-amino-2-methylbutane
Synonyms: WRR-112

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Chemical information

Composition
Formula: C19H28N2O5 / Number of atoms: 54 / Formula weight: 364.436 / Formal charge: 0
Others

1ewm

LMR

HPE

LEN

Type: peptide-like / PDB classification: HETAIN / Three letter code: RL2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1EWM / Subcomponent: LMR, HPE, LEN
History
Create componentMay 3, 2000
Modify subcomponent listMar 23, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1
CACTVS 3.370CC(C)CCNC(=O)[CH](CCc1ccccc1)NC(=O)[CH](O)CC(O)=O
OpenEye OEToolkits 1.7.0CC(C)CCNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.7.0CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)O

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InChI

InChI 1.03InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1

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InChIKey

InChI 1.03KVZMXOVSHIMGNA-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-hydroxy-4-({(2S)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid
OpenEye OEToolkits 1.7.0(3S)-3-hydroxy-4-[[(2S)-1-(3-methylbutylamino)-1-oxo-4-phenyl-butan-2-yl]amino]-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-1ewm:
THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-112

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