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- ChemComp-MQH: Bottromycin A2 -

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Basic information

EntryDatabase: PDB chemical components / ID: MQH
NameName: Bottromycin A2

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Chemical information

Composition
Formula: C42H62N8O7S / Number of atoms: 120 / Formula weight: 823.056 / Formal charge: 0
Others

6t6y

Type: non-polymer / PDB classification: HETAIN / Three letter code: MQH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T6Y
History
Create componentOct 21, 2019
Initial releaseJul 15, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / PubChem / SureChEMBL / 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 3.385COC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](N=C1NCC(=O)N2CC[CH](C)[CH]2C(=O)N[CH](C(C)C)C(=O)N[CH]1C(C)(C)C)C(C)(C)C)[CH](C)c3ccccc3)c4sccn4
OpenEye OEToolkits 2.0.7CC1CCN2C1C(=O)NC(C(=O)NC(C(=NC(C(=O)NC(C(C)c3ccccc3)C(=O)NC(CC(=O)OC)c4nccs4)C(C)(C)C)NCC2=O)C(C)(C)C)C(C)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
OpenEye OEToolkits 2.0.7C[C@@H]1CCN2[C@@H]1C(=O)N[C@H](C(=O)N[C@H](/C(=N\[C@H](C(=O)N[C@@H]([C@@H](C)c3ccccc3)C(=O)N[C@H](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(C)(C)C)C(C)C

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InChI

InChI 1.03InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1

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InChIKey

InChI 1.03KSIZLOPUXFSFNR-XZNJZDOZSA-N

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PDB entries

Showing all 3 items

PDB-6t6y:
Structure of the Bottromycin epimerase BotH in complex with Bottromycin A2

PDB-9q3q:
Cryo-EM structure of translating Escherichia coli 70S ribosome bound to mRNA, P-site QKF-peptidyl-tRNAPhe, glycyl-tRNAGly in A/T conformation, EF-Tu-GDP, and bottromycin at 2.01A resolution

PDB-9q3r:
Cryo-EM structure of the Escherichia coli 70S ribosome bound to mRNA, P-site fMet-tRNAfMet, glycyl-tRNAGly in A/T conformation, EF-Tu-GDPCP, and bottromycin at 1.99A resolution

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