ChemComp-GT8: (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidany...

Basic information

• Entry: Database: PDB chemical components / ID: GT8
• Name: Name: (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

Chemical information

Composition

Formula: C₃₂H₅₂N₄O₇ / Number of atoms: 95 / Formula weight: 604.778 / Formal charge: 0

Others

6huv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HUV

History

Create component	Oct 9, 2018
Initial release	Jan 30, 2019

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CCC3CCCCC3)[CH](O)C(C)(C)O)cc1
• OpenEye OEToolkits 2.0.6: CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CCC2CCCCC2)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](CCC3CCCCC3)[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](CCC2CCCCC2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3

InChI

• InChI 1.03: InChI=1S/C32H52N4O7/c1-22(33-28(37)21-36-16-18-43-19-17-36)30(39)35-27(20-24-10-13-25(42-4)14-11-24)31(40)34-26(29(38)32(2,3)41)15-12-23-8-6-5-7-9-23/h10-11,13-14,22-23,26-27,29,38,41H,5-9,12,15-21H2,1-4H3,(H,33,37)(H,34,40)(H,35,39)/t22-,26-,27-,29+/m0/s1

InChIKey

• InChI 1.03: NHSACZPZCKLMNP-WDDJKNHOSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

PDB entries

Showing all 3 items

PDB-6huv:
Yeast 20S proteasome with human beta2c (S171G) in complex with 39

PDB-6hvv:
Yeast 20S proteasome with human beta2i (1-53) in complex with 39

PDB-6hw8:
Yeast 20S proteasome in complex with 39