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- ChemComp-O9H: [(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: O9H
NameName: [(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium

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Chemical information

Composition
Formula: C22H33N2O4S / Number of atoms: 62 / Formula weight: 421.573 / Formal charge: 1
Others

6y4m

Type: non-polymer / PDB classification: HETAIN / Three letter code: O9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y4M
History
Create componentFeb 24, 2020
Initial releaseMar 31, 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[NH2+][CH](C[CH](OC(C)=O)[CH]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(CC(C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C

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SMILES CANONICAL

CACTVS 3.385C[NH2+][C@H](C[C@@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C[C@H](C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C

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InChI

InChI 1.03InChI=1S/C22H32N2O4S/c1-15(2)18(23-4)12-20(28-16(3)26)22-24-19(13-25)21(29-22)10-11-27-14-17-8-6-5-7-9-17/h5-9,13,15,18,20,22-24H,10-12,14H2,1-4H3/p+1/t18-,20-,22+/m1/s1

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InChIKey

InChI 1.03PGOBLOKJRKQHRJ-UZKOGDIHSA-O

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PDB entries

Showing all 1 items

PDB-6y4m:
Structure of Tubulin Tyrosine Ligase in Complex with Tb111

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