Chemical Components in the PDB

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EZL : Summary

Code

EZL

One-letter code

X

Molecule name

6-ethoxy-1,3-benzothiazole-2-sulfonamide

Synonyms

Ethoxzolamide

Systematic names

ProgramVersionName
ACDLabs 10.04 6-ethoxy-1,3-benzothiazole-2-sulfonamide
OpenEye OEToolkits 1.5.0 6-ethoxy-1,3-benzothiazole-2-sulfonamide

Formula

C9 H10 N2 O3 S2

Formal charge

0

Molecular weight

258.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1nc2ccc(OCC)cc2s1)N
SMILES CACTVS 3.341 CCOc1ccc2nc(sc2c1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 CCOc1ccc2nc(sc2c1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)

IUPAC InChI key

OUZWUKMCLIBBOG-UHFFFAOYSA-N
EZL

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



EZL : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -4.064 0.197 -1.492
2 C2 C C2 N Y N 0 0.332 0.762 0.035
3 C3 C C3 N Y N 0 0.621 -0.606 0.02
4 C4 C C4 N Y N 0 1.943 -1.047 -0.001
5 C5 C C5 N Y N 0 2.976 -0.131 -0.007
6 C8 C C8 N N N 0 5.283 0.445 -0.032
7 O1 O O1 N N N 0 -3.855 1.418 0.643
8 O2 O O2 N N N 0 -4.037 -1.074 0.624
9 S1 S S1 N N N 0 -3.553 0.147 0.083
10 C1 C C1 N Y N 0 -1.796 0.02 0.057
11 N2 N N2 N Y N 0 -0.992 1.015 0.055
12 S2 S S2 N Y N 0 -0.901 -1.493 0.032
13 C6 C C6 N Y N 0 2.694 1.233 0.009
14 C7 C C7 N Y N 0 1.408 1.676 0.034
15 O3 O O3 N N N 0 4.266 -0.559 -0.027
16 C9 C C9 N N N 0 6.659 -0.222 -0.055
17 HN1 H HN1 N N N 0 -3.417 0.155 -2.213
18 HN1A H HN1A N N N 0 -5.011 0.263 -1.692
19 H4 H H4 N N N 0 2.16 -2.105 -0.013
20 H8 H H8 N N N 0 5.169 1.074 -0.915
21 H8A H H8A N N N 0 5.192 1.059 0.865
22 H6 H H6 N N N 0 3.505 1.946 0.004
23 H7 H H7 N N N 0 1.208 2.737 0.046
24 H9 H H9 N N N 0 7.435 0.543 -0.058
25 H9A H H9A N N N 0 6.773 -0.851 0.829
26 H9B H H9B N N N 0 6.751 -0.836 -0.951



EZL : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 S1 N S sing 1.66 N N
2 C2 C3 C C doub 1.4 N Y
3 C2 N2 C N sing 1.35 N Y
4 C2 C7 C C sing 1.41 N Y
5 C3 C4 C C sing 1.39 N Y
6 C3 S2 C S sing 1.76 N Y
7 C4 C5 C C doub 1.38 N Y
8 C5 C6 C C sing 1.39 N Y
9 C5 O3 C O sing 1.36 N N
10 C8 O3 C O sing 1.43 N N
11 C8 C9 C C sing 1.53 N N
12 O1 S1 O S doub 1.42 N N
13 O2 S1 O S doub 1.42 N N
14 S1 C1 S C sing 1.76 N N
15 C1 N2 C N doub 1.28 N Y
16 C1 S2 C S sing 1.76 N Y
17 C6 C7 C C doub 1.36 N Y
18 N1 HN1 N H sing 0.97 N N
19 N1 HN1A N H sing 0.97 N N
20 C4 H4 C H sing 1.08 N N
21 C8 H8 C H sing 1.09 N N
22 C8 H8A C H sing 1.09 N N
23 C6 H6 C H sing 1.08 N N
24 C7 H7 C H sing 1.08 N N
25 C9 H9 C H sing 1.09 N N
26 C9 H9A C H sing 1.09 N N
27 C9 H9B C H sing 1.09 N N



EZL : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
EZL 3caj Open in New Window Bound ligand 1 1
EZL 3dcw Open in New Window Bound ligand 1 1
EZL 3dd0 Open in New Window Bound ligand 1 1
EZL 3mdz Open in New Window Bound ligand 1 1
EZL 5jn9 Open in New Window Bound ligand 4 1
EZL 5tt3 Open in New Window Bound ligand 7 1
EZL 6bcc Open in New Window Bound ligand 1 1
EZL 6mwi Open in New Window Bound ligand 1 1
EZL 6ql2 Open in New Window Bound ligand 1 1