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- ChemComp-37Y: N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 37Y
NameName: N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide

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Chemical information

Composition
Formula: C31H48N4O7 / Number of atoms: 90 / Formula weight: 588.735 / Formal charge: 0
Others

4qls

00E

DAL

0A1

0B2

Type: peptide-like / PDB classification: HETAIN / Three letter code: 37Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QLS / Subcomponent: 00E, DAL, 0A1, 0B2
History
Create componentJul 7, 2014
Modify subcomponent listJul 11, 2014
Modify nameJul 11, 2014
Other modificationJul 16, 2014
Initial releaseJul 23, 2014
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(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCOCC3
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)C(=O)[CH](C)CO)cc1
OpenEye OEToolkits 1.7.6CC(CO)C(=O)C(CC1CCCCC1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)CO)cc1
OpenEye OEToolkits 1.7.6C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3

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InChI

InChI 1.03InChI=1S/C31H48N4O7/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/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1

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InChIKey

InChI 1.03CTVSVADXPCPAKI-SZUBIPLGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
OpenEye OEToolkits 1.7.6(2S)-N-[(2S,4R)-1-cyclohexyl-4-methyl-5-oxidanyl-3-oxidanylidene-pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2R)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

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PDB entries

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PDB-4qls:
yCP in complex with tripeptidic epoxyketone inhibitor 11

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