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- ChemComp-QOE: (2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7... -

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Basic information

EntryDatabase: PDB chemical components / ID: QOE
NameName: (2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
Synonyms: HB335

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Chemical information

Composition
Formula: C24H36N4O6 / Number of atoms: 70 / Formula weight: 476.566 / Formal charge: 0
Others

6zp8

Type: non-polymer / PDB classification: HETAIN / Three letter code: QOE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZP8
History
Create componentJul 9, 2020
Initial releaseMay 19, 2021
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 3.385C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
OpenEye OEToolkits 2.0.7CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)NC(=O)CCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=O
OpenEye OEToolkits 2.0.7C[C@H]1CCC(=O)NCC[C@@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C24H36N4O6/c1-15-8-10-20(31)25-13-12-18(30)14-19(23(33)26-15)27-24(34)22(16(2)29)28-21(32)11-9-17-6-4-3-5-7-17/h3-7,15-16,18-19,22,29-30H,8-14H2,1-2H3,(H,25,31)(H,26,33)(H,27,34)(H,28,32)/t15-,16+,18-,19-,22-/m0/s1

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InChIKey

InChI 1.03MYKWJGODZLZGEA-MHRUYAEQSA-N

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PDB entries

Showing all 1 items

PDB-6zp8:
Yeast 20S proteasome in complex with glidobactin-like natural product HB335

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