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- ChemComp-GQT: (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: GQT
NameName: (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-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: C30H43N7O6S / Number of atoms: 87 / Formula weight: 629.771 / Formal charge: 0
Others

6htr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GQT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HTR
History
Create componentOct 4, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / PubChem / 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](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(CO)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](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-]

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InChI

InChI 1.03InChI=1S/C30H43N7O6S/c1-20(2)15-25(34-29(40)26(36-37-32)17-21-7-5-4-6-8-21)28(39)35-27(19-38)30(41)33-24(13-14-44(3,42)43)16-22-9-11-23(18-31)12-10-22/h4-12,20,24-27,38H,13-19,31H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25+,26+,27+/m1/s1

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InChIKey

InChI 1.03NOFMETNXDOBCGZ-WKAQUBQDSA-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]-3-oxidanyl-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-6htr:
Yeast 20S proteasome with human beta2c (S171G) in complex with 13

PDB-6hva:
Yeast 20S proteasome with human beta2i (1-53) in complex with 13

PDB-6hw3:
Yeast 20S proteasome in complex with 13

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