Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

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



41K : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAA O O1 N N N 0 -3.415 -0.323 0.244
2 CAE C C1 N N N 0 -2.141 -0.748 0.235
3 OAD O O2 N N N 0 -1.846 -1.783 0.784
4 CAF C C2 R N N 0 -1.081 0.066 -0.46
5 CAB C C3 N N N 0 -1.502 0.375 -1.898
6 N N N1 N N N 0 0.215 -0.651 -0.443
7 SAK S S1 N N N 0 -0.759 1.618 0.463
8 CB C C4 N N N 0 1.033 1.32 0.741
9 CA C C5 R N N 0 1.342 0.299 -0.389
10 C C C6 N N N 0 2.619 -0.438 -0.078
11 O O O3 N N N 0 2.602 -1.635 0.084
12 OXT O O4 N N N 0 3.776 0.236 0.019
13 H1 H H1 N N N 0 -4.06 -0.879 0.702
14 H2 H H2 N N N 0 -2.441 0.928 -1.89
15 H3 H H3 N N N 0 -0.731 0.974 -2.382
16 H4 H H4 N N N 0 -1.635 -0.558 -2.445
17 H5 H H5 N N N 0 0.256 -1.305 0.324
18 H7 H H7 N N N 0 1.608 2.237 0.61
19 H8 H H8 N N N 0 1.211 0.884 1.724
20 H9 H H9 N N N 0 1.435 0.819 -1.343
21 H10 H H10 N N N 0 4.569 -0.28 0.22



41K : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CAE O C doub 1.21 N N
2 CAB CAF C C sing 1.53 N N
3 SAK CAF S C sing 1.83 N N
4 SAK CB S C sing 1.84 N N
5 CAE CAF C C sing 1.51 N N
6 CAE OAA C O sing 1.34 N N
7 CAF N C N sing 1.48 N N
8 CB CA C C sing 1.55 N N
9 N CA N C sing 1.47 N N
10 CA C C C sing 1.51 N N
11 C O C O doub 1.21 N N
12 C OXT C O sing 1.34 N N
13 OAA H1 O H sing 0.97 N N
14 CAB H2 C H sing 1.09 N N
15 CAB H3 C H sing 1.09 N N
16 CAB H4 C H sing 1.09 N N
17 N H5 N H sing 1.01 N N
18 CB H7 C H sing 1.09 N N
19 CB H8 C H sing 1.09 N N
20 CA H9 C H sing 1.09 N N
21 OXT H10 O H sing 0.97 N N



41K : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
41K 4xkr Open in New Window Bound ligand 1 1
41K 5fep Open in New Window Bound ligand 1 1
41K 5few Open in New Window Bound ligand 1 1
41K 8qml Open in New Window Bound ligand 1 1