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- ChemComp-04C: 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 04C
NameName: 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C31H44N4O7 / Number of atoms: 86 / Formula weight: 584.704 / Formal charge: 0
Others

3un4

00E

ALA

0A1

04B

Type: peptide-like / PDB classification: HETAIN / Three letter code: 04C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UN4 / Subcomponent: 00E, ALA, 0A1, 04B
History
Create componentDec 29, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
CACTVS 3.370COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1
OpenEye OEToolkits 1.7.6CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O

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SMILES CANONICAL

CACTVS 3.370COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1
OpenEye OEToolkits 1.7.6C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3)O

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InChI

InChI 1.03InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1

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InChIKey

InChI 1.03SLVOSRJOLWNALP-QAKIEGLASA-N

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SYSTEMATIC NAME

ACDLabs 12.011,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
OpenEye OEToolkits 1.7.6(2S)-3-(4-methoxyphenyl)-N-[(2S,3S,4R)-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

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