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- ChemComp-U16: METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOY... -

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Basic information

EntryDatabase: PDB chemical components / ID: U16
NameName: methyl N-[(2S,3R)-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanoyl]-D-alanyl-D-leucinate
Synonyms: 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER

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Chemical information

Composition
Formula: C22H35N3O5 / Number of atoms: 65 / Formula weight: 421.53 / Formal charge: 0
Others

2gg9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U16 / Model coordinates PDB-ID: 2GG9
History
Create componentApr 3, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC(C)C
CACTVS 3.341COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(cc1)C(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)OC)NC(=O)C(C)NC(=O)C(C(c1ccc(cc1)C(C)C)N)O

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

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InChI

InChI 1.03InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1

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InChIKey

InChI 1.03WIWZNHHLFMPGGO-PIKADFDJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(1-methylethyl)phenyl]propanoyl}-L-alanyl-D-leucinate
OpenEye OEToolkits 1.5.0methyl (2R)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-3-(4-propan-2-ylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate

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PDB entries

Showing all 1 items

PDB-2gg9:
Novel bacterial methionine aminopeptidase inhibitors

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