Chemical Components in the PDB

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DZY : Summary

Code

DZY

One-letter code

X

Molecule name

(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
OpenEye OEToolkits 1.7.6 2-(2,5-dimethyl-1,3-thiazol-4-yl)ethanoic acid

Formula

C7 H9 N O2 S

Formal charge

0

Molecular weight

171.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1nc(sc1C)C
SMILES CACTVS 3.370 Cc1sc(C)c(CC(O)=O)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(s1)C)CC(=O)O
Canonical SMILES CACTVS 3.370 Cc1sc(C)c(CC(O)=O)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(s1)C)CC(=O)O

IUPAC InChI

InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)

IUPAC InChI key

FFPWICPYXBDRHM-UHFFFAOYSA-N
DZY

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-10

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



DZY : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O11 O O11 N N N 0 -3.747 0.542 -0.051
2 C8 C C8 N N N 0 -2.425 0.408 0.139
3 O10 O O10 N N N 0 -1.959 0.531 1.247
4 C4 C C4 N N N 0 -1.522 0.105 -1.028
5 C1 C C1 N Y N 0 -0.097 0.0060 -0.549
6 C3 C C3 N Y N 0 0.449 -1.143 -0.139
7 C7 C C7 N N N 0 -0.238 -2.483 -0.088
8 S6 S S6 N Y N 0 2.115 -0.813 0.331
9 C5 C C5 N Y N 0 1.911 0.836 -0.071
10 N2 N N2 N Y N 0 0.714 1.043 -0.505
11 C9 C C9 N N N 0 2.978 1.893 0.058
12 H1 H H1 N N N 0 -4.286 0.737 0.728
13 H2 H H2 N N N 0 -1.82 -0.84 -1.482
14 H3 H H3 N N N 0 -1.602 0.903 -1.767
15 H4 H H4 N N N 0 -0.094 -3.001 -1.036
16 H5 H H5 N N N 0 0.187 -3.079 0.72
17 H6 H H6 N N N 0 -1.304 -2.338 0.089
18 H7 H H7 N N N 0 3.892 1.442 0.444
19 H8 H H8 N N N 0 3.174 2.332 -0.92
20 H9 H H9 N N N 0 2.638 2.67 0.743



DZY : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O10 C8 O C doub 1.21 N N
2 C8 O11 C O sing 1.34 N N
3 C8 C4 C C sing 1.51 N N
4 N2 C5 N C doub 1.29 N Y
5 N2 C1 N C sing 1.32 N Y
6 C9 C5 C C sing 1.51 N N
7 C4 C1 C C sing 1.51 N N
8 C5 S6 C S sing 1.71 N Y
9 C1 C3 C C doub 1.34 N Y
10 C3 S6 C S sing 1.76 N Y
11 C3 C7 C C sing 1.51 N N
12 O11 H1 O H sing 0.97 N N
13 C4 H2 C H sing 1.09 N N
14 C4 H3 C H sing 1.09 N N
15 C7 H4 C H sing 1.09 N N
16 C7 H5 C H sing 1.09 N N
17 C7 H6 C H sing 1.09 N N
18 C9 H7 C H sing 1.09 N N
19 C9 H8 C H sing 1.09 N N
20 C9 H9 C H sing 1.09 N N



DZY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DZY 4kan Open in New Window Bound ligand 4 1