Chemical Components in the PDB

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41K : Summary

Code

41K

One-letter code

X

Molecule name

(2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
OpenEye OEToolkits 1.9.2 (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

Formula

C6 H9 N O4 S

Formal charge

0

Molecular weight

191.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(SCC(C(=O)O)N1)C
SMILES CACTVS 3.385 C[C]1(N[CH](CS1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC1(NC(CS1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@]1(N[C@@H](CS1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@]1(N[C@@H](CS1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1

IUPAC InChI key

JCAKCGQZNBEITC-BBIVZNJYSA-N
41K

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-13

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned