Chemical Components in the PDB

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O34 : Summary

Code

O34

One-letter code

X

Molecule name

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 hylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Systematic names

ProgramVersionName
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

Formula

C21 H27 N3 O4 S3

Formal charge

0

Molecular weight

481.652 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1=C(SCC1C2NC(CS2)C(O)C(C3=NC(CS3)(C(O)=O)C)(C)C)c4c(O)cccc4
SMILES CACTVS 3.385 CC(C)([CH](O)[CH]1CS[CH](N1)[CH]2CSC(=N2)c3ccccc3O)C4=N[C](C)(CS4)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1(CSC(=N1)C(C)(C)C(C2CSC(N2)C3CSC(=N3)c4ccccc4O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)([C@H](O)[C@@H]1CS[C@@H](N1)[C@H]2CSC(=N2)c3ccccc3O)C4=N[C@](C)(CS4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](N2)[C@H]3CSC(=N3)c4ccccc4O)O)C(=O)O

IUPAC InChI

InChI=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

IUPAC InChI key

JHYVWAMMAMCUIR-NIJJZIDKSA-N
O34

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned