Chemical Components in the PDB

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535 : Summary

Code

535

One-letter code

X

Molecule name

ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate

Synonyms

ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 11.02 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
OpenEye OEToolkits 1.6.1 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

Formula

C9 H10 N2 O2 S

Formal charge

0

Molecular weight

210.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(OCC)c1sc2nccn2c1C
SMILES CACTVS 3.352 CCOC(=O)c1sc2nccn2c1C
SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1c(n2ccnc2s1)C
Canonical SMILES CACTVS 3.352 CCOC(=O)c1sc2nccn2c1C
Canonical SMILES OpenEye OEToolkits 1.7.0 CCOC(=O)c1c(n2ccnc2s1)C

IUPAC InChI

InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3

IUPAC InChI key

LBBSFTFSJPJBTL-UHFFFAOYSA-N
535

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



535 : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N N N 0 1.691 -0.546 0.0
2 C12 C C12 N N N 0 4.028 -0.049 0.0
3 C13 C C13 N N N 0 4.963 1.162 0.0
4 C2 C C2 N Y N 0 -2.077 0.94 0.0
5 C4 C C4 N Y N 0 -3.365 -0.837 0.0
6 C5 C C5 N Y N 0 -4.129 0.266 0.0
7 C6 C C6 N Y N 0 -0.79 -0.979 0.0
8 C7 C C7 N Y N 0 0.276 -0.161 -0.0010
9 C9 C C9 N N N 0 -0.613 -2.475 0.0
10 H12 H H12 N N N 0 4.212 -0.65 0.891
11 H12A H H12A N N N 0 4.213 -0.651 -0.889
12 H13 H H13 N N N 0 5.998 0.822 0.0
13 H13A H H13A N N N 0 4.778 1.763 -0.89
14 H13B H H13B N N N 0 4.778 1.764 0.89
15 H4 H H4 N N N 0 -3.716 -1.859 0.0
16 H5 H H5 N N N 0 -5.209 0.285 0.0010
17 H9 H H9 N N N 0 -0.571 -2.836 -1.028
18 H9A H H9A N N N 0 0.313 -2.732 0.513
19 H9B H H9B N N N 0 -1.455 -2.94 0.514
20 N1 N N1 N Y N 0 -3.326 1.34 0.0
21 N3 N N3 N Y N 0 -2.035 -0.423 0.0
22 O11 O O11 N N N 0 2.648 0.405 0.0
23 O14 O O14 N N N 0 2.002 -1.721 0.0
24 S8 S S8 N Y N 0 -0.392 1.481 0.0



535 : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 N1 C N doub 1.31 N Y
2 N1 C5 N C sing 1.34 N Y
3 S8 C2 S C sing 1.77 N Y
4 C2 N3 C N sing 1.36 N Y
5 C6 N3 C N sing 1.36 N Y
6 N3 C4 N C sing 1.39 N Y
7 C4 C5 C C doub 1.34 N Y
8 C4 H4 C H sing 1.08 N N
9 C5 H5 C H sing 1.08 N N
10 C7 C6 C C doub 1.34 N Y
11 C6 C9 C C sing 1.51 N N
12 C10 C7 C C sing 1.47 N N
13 S8 C7 S C sing 1.77 N Y
14 C9 H9 C H sing 1.09 N N
15 C9 H9A C H sing 1.09 N N
16 C9 H9B C H sing 1.09 N N
17 O11 C10 O C sing 1.35 N N
18 C10 O14 C O doub 1.22 N N
19 C12 O11 C O sing 1.45 N N
20 C13 C12 C C sing 1.53 N N
21 C12 H12 C H sing 1.09 N N
22 C12 H12A C H sing 1.09 N N
23 C13 H13 C H sing 1.09 N N
24 C13 H13A C H sing 1.09 N N
25 C13 H13B C H sing 1.09 N N



535 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
535 3k14 Open in New Window Bound ligand 3 1