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- ChemComp-QOB: ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: QOB
NameName: ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
Synonyms: Syrbactin inhibitor; HB334

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Chemical information

Composition
Formula: C26H40N4O6 / Number of atoms: 76 / Formula weight: 504.619 / Formal charge: 0
Others

6zp6

Type: non-polymer / PDB classification: HETAIN / Three letter code: QOB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZP6
History
Create componentJul 9, 2020
Modify synonymsJul 10, 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)CCCCc1ccccc1)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)CCCCc2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](NC(=O)CCCCc1ccccc1)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)CCCCc2ccccc2)O

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InChI

InChI 1.03InChI=1S/C26H40N4O6/c1-17-12-13-22(33)27-15-14-20(32)16-21(25(35)28-17)29-26(36)24(18(2)31)30-23(34)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21,24,31-32H,6-7,10-16H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t17-,18+,20-,21-,24-/m0/s1

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InChIKey

InChI 1.03WMBRGTCTXHPVLU-KGLBSCIUSA-N

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PDB entries

Showing all 1 items

PDB-6zp6:
Yeast 20S proteasome in complex with glidobactin-like natural product HB334

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