Chemical Components in the PDB

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6V9 : Summary

Code

6V9

One-letter code

X

Molecule name

2-methyl-1,3-thiazole-5-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-methyl-1,3-thiazole-5-carboxylic acid

Formula

C5 H5 N O2 S

Formal charge

0

Molecular weight

143.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1sc(cn1)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 Cc1ncc(s1)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1sc(cn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1ncc(s1)C(=O)O

IUPAC InChI

InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)

IUPAC InChI key

QCXCIYPOMMIBHO-UHFFFAOYSA-N
6V9

wwPDB Information

Atom count

14 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



6V9 : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.922 -0.097 -0.002
2 C2 C C2 N N N 0 -3.393 0.231 -0.002
3 C C C4 N N N 0 1.992 -0.046 -0.001
4 O O O1 N N N 0 2.723 -1.018 -0.002
5 C3 C C3 N Y N 0 0.538 -0.223 -0.001
6 S S S N Y N 0 -0.666 1.064 0.001
7 N N N1 N Y N 0 -1.434 -1.295 0.002
8 C21 C C21 N Y N 0 -0.13 -1.416 0.002
9 H1 H H1 N N N 0 -3.747 0.312 -1.029
10 H6 H H2 N N N 0 -3.941 -0.56 0.511
11 H3 H H3 N N N 0 -3.554 1.178 0.513
12 H5 H H5 N N N 0 0.372 -2.372 0.005
13 OXT O O2 N N Y 0 2.521 1.195 0.001
14 HXT H H4 N N Y 0 3.485 1.262 0.001



6V9 : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C21 N C sing 1.31 N Y
2 N C1 N C doub 1.29 N Y
3 C21 C3 C C doub 1.37 N Y
4 C1 C2 C C sing 1.51 N N
5 C1 S C S sing 1.71 N Y
6 C3 C C C sing 1.46 N N
7 C3 S C S sing 1.76 N Y
8 C O C O doub 1.22 N N
9 C2 H1 C H sing 1.09 N N
10 C2 H6 C H sing 1.09 N N
11 C2 H3 C H sing 1.09 N N
12 C21 H5 C H sing 1.08 N N
13 C OXT C O sing 1.35 N N
14 OXT HXT O H sing 0.97 N N



6V9 : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
6V9 5ley Open in New Window Polymer component 2 1
6V9 5lez Open in New Window Polymer component 4 1
6V9 5m32 Open in New Window Polymer component 2 1
6V9 5ru4 Open in New Window Bound ligand 1 1
6V9 6m2t Open in New Window Bound ligand 4 1