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- ChemComp-U15: METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U15
NameName: methyl N-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-D-alanyl-D-leucinate
Synonyms: 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER

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Chemical information

Composition
Formula: C20H31N3O5 / Number of atoms: 59 / Formula weight: 393.477 / Formal charge: 0
Others

2gg8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U15 / Model coordinates PDB-ID: 2GG8
History
Create componentApr 3, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C)C)CC(C)C
CACTVS 3.341COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(C)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(C(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)OC)O)N

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)OC)O)N

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InChI

InChI 1.03InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1

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InChIKey

InChI 1.03BMHZOSJVDHAFEE-SVGFKBNWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-L-alanyl-D-leucinate
OpenEye OEToolkits 1.5.0methyl (2R)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate

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PDB entries

Showing all 1 items

PDB-2gg8:
Novel bacterial methionine aminopeptidase inhibitors

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