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- ChemComp-GQH: (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQH
NameName: (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

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Chemical information

Composition
Formula: C30H43N7O5S / Number of atoms: 86 / Formula weight: 613.771 / Formal charge: 0
Others

6htd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GQH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HTD
History
Create componentOct 3, 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 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH](C)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C30H43N7O5S/c1-20(2)16-26(35-30(40)27(36-37-32)18-22-8-6-5-7-9-22)29(39)33-21(3)28(38)34-25(14-15-43(4,41)42)17-23-10-12-24(19-31)13-11-23/h5-13,20-21,25-27H,14-19,31H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t21-,25+,26-,27-/m0/s1

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InChIKey

InChI 1.03YICZFGYCCYPNLS-BECWTDFISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

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PDB entries

Showing all 3 items

PDB-6htd:
Yeast 20S proteasome with human beta2c (S171G) in complex with 4

PDB-6hv5:
Yeast 20S proteasome with human beta2i (1-53) in complex with 4

PDB-6hvx:
Yeast 20S proteasome in complex with 4

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