ChemComp-GQK: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(...

Basic information

• Entry: Database: PDB chemical components / ID: GQK
• Name: Name: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

Chemical information

Composition

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

Others

6htc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GQK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HTC

History

Create component	Oct 3, 2018
Initial release	Jan 30, 2019

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Details

SMILES

• CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)C(C)(C)O)cc1
• OpenEye OEToolkits 2.0.6: CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(Cc2ccccc2)C(C(C)(C)O)O)NC(=O)CN3CCOCC3

SMILES CANONICAL

• CACTVS 3.385: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C(C)(C)O)cc1
• OpenEye OEToolkits 2.0.6: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](Cc2ccccc2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3

InChI

• InChI 1.03: InChI=1S/C31H44N4O7/c1-21(32-27(36)20-35-14-16-42-17-15-35)29(38)34-26(19-23-10-12-24(41-4)13-11-23)30(39)33-25(28(37)31(2,3)40)18-22-8-6-5-7-9-22/h5-13,21,25-26,28,37,40H,14-20H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,28+/m0/s1

InChIKey

• InChI 1.03: JDPKNDJAIBLVBS-BZACYDOXSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

PDB entries

Showing all 3 items

PDB-6htc:
Yeast 20S proteasome with human beta2c (S171G) in complex with ONX 0914

PDB-6hv4:
Yeast 20S proteasome with human beta2i (1-53) in complex with ONX 0914

PDB-6hwf:
Yeast 20S proteasome beta2-G45A mutant in complex with ONX 0914