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- ChemComp-O34: yersiniabactin -

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Basic information

EntryDatabase: PDB chemical components / ID: O34
NameName: yersiniabactin
Synonyms: (4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-met

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Chemical information

Composition
Formula: C21H27N3O4S3 / Number of atoms: 58 / Formula weight: 481.652 / Formal charge: 0
Others

6p6j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O34 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P6J
History
Create componentJun 5, 2019
Initial releaseMar 4, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N1=C(SCC1C2NC(CS2)C(O)C(C3=NC(CS3)(C(O)=O)C)(C)C)c4c(O)cccc4
CACTVS 3.385CC(C)([CH](O)[CH]1CS[CH](N1)[CH]2CSC(=N2)c3ccccc3O)C4=N[C](C)(CS4)C(O)=O
OpenEye OEToolkits 2.0.7CC1(CSC(=N1)C(C)(C)C(C2CSC(N2)C3CSC(=N3)c4ccccc4O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)([C@H](O)[C@@H]1CS[C@@H](N1)[C@H]2CSC(=N2)c3ccccc3O)C4=N[C@](C)(CS4)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](N2)[C@H]3CSC(=N3)c4ccccc4O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17+,21+/m0/s1

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InChIKey

InChI 1.03JHYVWAMMAMCUIR-NIJJZIDKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7(4~{S})-2-[(1~{S})-1-[(2~{R},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methyl-1-oxidanyl-propan-2-yl]-4-methyl-5~{H}-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6p6j:
Structure of YbtPQ importer with substrate Ybt-Fe bound

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