Chemical Components in the PDB

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2MT : Summary

Code

2MT

One-letter code

P

Molecule name

(4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

Formula

C6 H11 N O2 S

Formal charge

0

Molecular weight

161.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1NC(SC1)(C)C
SMILES CACTVS 3.341 CC1(C)N[CH](CS1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(NC(CS1)C(=O)O)C
Canonical SMILES CACTVS 3.341 CC1(C)N[C@@H](CS1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(N[C@@H](CS1)C(=O)O)C

IUPAC InChI

InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

IUPAC InChI key

OCQICQZUUHJWGZ-BYPYZUCNSA-N
2MT

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PRO

Defined at

2004-02-16

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



2MT : 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 N N N N N N 0 1.524 -0.415 -2.448
2 CA C CA R N N 0 1.984 -0.153 -1.076
3 C C C N N N 0 0.901 -0.611 -0.153
4 O O O N N N 0 -0.164 -1.094 -0.506
5 CB C CB N N N 0 2.243 1.338 -0.937
6 SG S SG N N N 0 3.066 1.773 -2.485
7 CD1 C CD1 N N N 0 2.449 0.288 -3.36
8 CD2 C CD2 N N N 0 1.707 0.72 -4.627
9 CD3 C CD3 N N N 0 3.628 -0.621 -3.719
10 OXT O OXT N N Y 0 1.26 -0.414 1.139
11 H H HN N N Y 0 1.518 -1.417 -2.638
12 HA H HA N N N 0 2.884 -0.737 -0.85
13 HB2 H 2HB N N N 0 1.318 1.917 -0.839
14 HB3 H 1HB N N N 0 2.885 1.563 -0.08
15 HD21 H 1HD2 N N N 0 0.706 1.088 -4.381
16 HD22 H 2HD2 N N N 0 2.252 1.519 -5.139
17 HD23 H 3HD2 N N N 0 1.603 -0.123 -5.318
18 HD31 H 1HD3 N N N 0 4.108 -1.004 -2.814
19 HD32 H 2HD3 N N N 0 3.289 -1.472 -4.317
20 HD33 H 3HD3 N N N 0 4.376 -0.069 -4.298
21 HXT H HXT N N Y 0 0.561 -0.707 1.762



2MT : 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 N CA N C sing 1.47 N N
2 N CD1 N C sing 1.48 N N
3 N H N H sing 1.02 N N
4 CA C C C sing 1.49 N N
5 CA CB C C sing 1.52 N N
6 CA HA C H sing 1.1 N N
7 C O C O doub 1.22 N N
8 C OXT C O sing 1.36 N N
9 CB SG C S sing 1.81 N N
10 CB HB2 C H sing 1.1 N N
11 CB HB3 C H sing 1.09 N N
12 SG CD1 S C sing 1.83 N N
13 CD1 CD2 C C sing 1.53 N N
14 CD1 CD3 C C sing 1.53 N N
15 CD2 HD21 C H sing 1.09 N N
16 CD2 HD22 C H sing 1.09 N N
17 CD2 HD23 C H sing 1.09 N N
18 CD3 HD31 C H sing 1.09 N N
19 CD3 HD32 C H sing 1.09 N N
20 CD3 HD33 C H sing 1.1 N N
21 OXT HXT O H sing 0.98 N N



2MT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2MT 1sbu Open in New Window Polymer component 1 1