Chemical Components in the PDB

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R3N : Summary

Code

R3N

One-letter code

X

Molecule name

(2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid

Synonyms

(2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-1,3-thiazolidine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid

Formula

C12 H17 N O6 S

Formal charge

0

Molecular weight

303.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)[CH]([CH]1S[CH]([CH]2CCCO2)C(=N1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(C1N=C(C(S1)C2CCCO2)C(=O)O)C(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@H]([C@H]1S[C@H]([C@H]2CCCO2)C(=N1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@H]([C@@H]1N=C([C@H](S1)[C@H]2CCCO2)C(=O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,9-10,14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,9-,10-/m1/s1

IUPAC InChI key

SVIXNOHLIBGRQI-CTNSIQBBSA-N
R3N

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-28

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned