Chemical Components in the PDB

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OLU : Summary

Code

OLU

One-letter code

X

Molecule name

2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.5.0 2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-one

Formula

C10 H6 N2 O2 S2

Formal charge

0

Molecular weight

250.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(SC1)c2sc3c(n2)ccc(O)c3
SMILES CACTVS 3.341 Oc1ccc2nc(sc2c1)C3=NC(=O)CS3
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)sc(n2)C3=NC(=O)CS3
Canonical SMILES CACTVS 3.341 Oc1ccc2nc(sc2c1)C3=NC(=O)CS3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1O)sc(n2)C3=NC(=O)CS3

IUPAC InChI

InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2

IUPAC InChI key

JJVOROULKOMTKG-UHFFFAOYSA-N
OLU

wwPDB Information

Atom count

22 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



OLU : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O6' O O6* N N N 0 -4.915 -1.615 0.006
2 C4' C C4* N N N 0 -4.128 -0.689 0.003
3 N3' N N3* N N N 0 -2.834 -0.871 0.0
4 C2' C C2* N N N 0 -1.941 0.108 -0.002
5 S1' S S1* N N N 0 -2.938 1.592 0.008
6 C5' C C5* N N N 0 -4.58 0.766 0.004
7 C2 C C2 N Y N 0 -0.471 -0.001 -0.004
8 S1 S S1 N Y N 0 0.545 -1.471 -0.007
9 C5 C C5 N Y N 0 2.12 -0.648 -0.009
10 C6 C C6 N Y N 0 3.432 -1.053 -0.016
11 C4 C C4 N Y N 0 1.742 0.721 -0.008
12 N3 N N3 N Y N 0 0.428 0.96 -0.006
13 C9 C C9 N Y N 0 2.804 1.663 -0.009
14 C8 C C8 N Y N 0 4.098 1.253 -0.01
15 C7 C C7 N Y N 0 4.439 -0.099 -0.011
16 O7 O O7 N N N 0 5.743 -0.478 -0.013
17 H5'1 H 1H5* N N N 0 -5.149 1.007 -0.894
18 H5'2 H 2H5* N N N 0 -5.145 1.007 0.905
19 H6 H H6 N N N 0 3.677 -2.104 -0.022
20 H9 H H9 N N N 0 2.579 2.719 -0.008
21 H8 H H8 N N N 0 4.884 1.994 -0.01
22 HO7 H HO7 N N N 0 6.013 -0.557 0.912



OLU : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6' C4' O C doub 1.22 N N
2 C4' N3' C N sing 1.31 N N
3 C4' C5' C C sing 1.52 N N
4 N3' C2' N C doub 1.33 N N
5 C2' S1' C S sing 1.79 N N
6 C2' C2 C C sing 1.47 N N
7 S1' C5' S C sing 1.84 N N
8 C5' H5'1 C H sing 1.09 N N
9 C5' H5'2 C H sing 1.09 N N
10 C2 S1 C S sing 1.79 N Y
11 C2 N3 C N doub 1.32 N Y
12 S1 C5 S C sing 1.78 N Y
13 C5 C6 C C sing 1.37 N Y
14 C5 C4 C C doub 1.42 N Y
15 C6 C7 C C doub 1.39 N Y
16 C6 H6 C H sing 1.08 N N
17 C4 N3 C N sing 1.34 N Y
18 C4 C9 C C sing 1.42 N Y
19 C9 C8 C C doub 1.36 N Y
20 C9 H9 C H sing 1.08 N N
21 C8 C7 C C sing 1.39 N Y
22 C8 H8 C H sing 1.08 N N
23 C7 O7 C O sing 1.36 N N
24 O7 HO7 O H sing 0.97 N N



OLU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OLU 2d1r Open in New Window Bound ligand 1 1