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(4S)-2-[(1S)-1-hydroxy-1-[(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-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-[(1S)-1-hydroxy-1-[(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-5H-1,3-thiazole-4-carboxylic acid structure

CAS No:
152166-40-0
Formula:
C21H27N3O4S3
Chemical Name:
(4S)-2-[(1S)-1-hydroxy-1-[(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-5H-1,3-thiazole-4-carboxylic acid
Synonyms:
yersiniabactin;yersiniophore;Yersiniabactin;CHEMBL1221692;CHEBI:29707;C12038;AC1NUWEN;(4S)-2-[(1S)-1-hydroxy-2-methyl-1-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidin-4-yl]-1,3-thiazolidin-4-yl]propan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;Q8052674;(4S)-2-[(1S)-1-hydroxy-1-{(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;(4S)-2-[(2S)-2-hydroxy-1,1-dimethyl-2-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)thiazolidin-4-yl]thiazolidin-4-yl]ethyl]-4-methyl-5H-thiazole-4-carboxylic acid;152166-40-0

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Description

Yersiniabactin is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).

(4S)-2-[(1S)-1-hydroxy-1-[(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-5H-1,3-thiazole-4-carboxylic acid Basic Attributes

Molecular Weight：

481.7 g/mol

Exact Mass：

481.11636987 g/mol

Characteristics

PSA：

190 Å²

Drug Information

MeSH：

Low-molecular-weight compounds produced by microorganisms that aid in the transport and sequestration of ferric iron. (The Encyclopedia of Molecular Biology, 1994) (See all compounds classified as Siderophores.)

MeSH Entry Terms：

yersiniabactin

Computed Properties

Molecular Weight:481.7
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:6
Exact Mass:481.11636987
Monoisotopic Mass:481.11636987
Topological Polar Surface Area:190
Heavy Atom Count:31
Complexity:777
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of (4S)-2-[(1S)-1-hydroxy-1-[(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-5H-1,3-thiazole-4-carboxylic acid

Description
Basic Attributes
Characteristics
Drug Information
Computed Properties
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