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- ChemComp-GW2: (2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GW2
NameName: (2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2- ...Name: (2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

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Chemical information

Composition
Formula: C35H56N4O7 / Number of atoms: 102 / Formula weight: 644.842 / Formal charge: 0
Others

6hvz
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GW2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HVZ
History
Create componentOct 11, 2018
Initial releaseJan 30, 2019
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

CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CCC[CH]4CCCC[CH]34)[CH](O)[CH](C)CO)cc1
OpenEye OEToolkits 2.0.6CC(CO)C(C(CC1CCCC2C1CCCC2)NC(=O)C(Cc3ccc(cc3)OC)NC(=O)C(C)NC(=O)CN4CCOCC4)O

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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](C[C@@H]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)[C@H](C)CO)cc1
OpenEye OEToolkits 2.0.6C[C@H](CO)[C@@H]([C@H](C[C@@H]1CCC[C@H]2[C@H]1CCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](C)NC(=O)CN4CCOCC4)O

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InChI

InChI 1.03InChI=1S/C35H56N4O7/c1-23(22-40)33(42)30(20-27-9-6-8-26-7-4-5-10-29(26)27)37-35(44)31(19-25-11-13-28(45-3)14-12-25)38-34(43)24(2)36-32(41)21-39-15-17-46-18-16-39/h11-14,23-24,26-27,29-31,33,40,42H,4-10,15-22H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)/t23-,24+,26+,27+,29-,30+,31+,33+/m1/s1

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InChIKey

InChI 1.03UCGLTFMSOJQUDT-YLXJCCLLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

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PDB entries

Showing all 1 items

PDB-6hvy:
Yeast 20S proteasome in complex with 5 (7- and 6-membered ring)

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