Chemical Components in the PDB

pdbe.org/chem
spacer

1GO : Summary

Code

1GO

One-letter code

X

Molecule name

N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
OpenEye OEToolkits 1.7.6 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-yl-ethanamide

Formula

C8 H8 N4 O3 S3

Formal charge

0

Molecular weight

304.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1nnc(s1)NC(=O)Cc2sccc2)N
SMILES CACTVS 3.370 N[S](=O)(=O)c1sc(NC(=O)Cc2sccc2)nn1
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CC(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1sc(NC(=O)Cc2sccc2)nn1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CC(=O)Nc2nnc(s2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C8H8N4O3S3/c9-18(14,15)8-12-11-7(17-8)10-6(13)4-5-2-1-3-16-5/h1-3H,4H2,(H2,9,14,15)(H,10,11,13)

IUPAC InChI key

KROUVPYNINHEBZ-UHFFFAOYSA-N
1GO

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-25

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned



1GO : 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 C10 C C10 N N N 0 -1.798 0.707 0.076
2 C13 C C13 N Y N 0 -4.242 0.432 0.151
3 C15 C C15 N Y N 0 -5.813 -0.909 1.146
4 N01 N N01 N N N 0 5.046 -0.694 -1.503
5 S02 S S02 N N N 0 4.591 -0.464 0.072
6 O03 O O03 N N N 0 4.752 -1.717 0.723
7 O04 O O04 N N N 0 5.235 0.726 0.506
8 C05 C C05 N Y N 0 2.863 -0.122 0.071
9 N06 N N06 N Y N 0 1.911 -0.996 0.162
10 N07 N N07 N Y N 0 0.73 -0.549 0.142
11 C08 C C08 N Y N 0 0.573 0.735 0.034
12 N09 N N09 N N N 0 -0.646 1.403 -0.0030
13 O11 O O11 N N N 0 -1.771 -0.501 0.179
14 C12 C C12 N N N 0 -3.119 1.431 0.042
15 C14 C C14 N Y N 0 -4.792 0.015 1.293
16 C16 C C16 N Y N 0 -6.098 -1.235 -0.116
17 S17 S S17 N Y N 0 -5.033 -0.358 -1.207
18 S18 S S18 N Y N 0 2.118 1.472 -0.047
19 H1 H H1 N N N 0 -6.343 -1.328 1.988
20 H2 H H2 N N N 0 4.389 -0.627 -2.213
21 H3 H H3 N N N 0 5.971 -0.896 -1.716
22 H4 H H4 N N N 0 -0.668 2.369 -0.085
23 H5 H H5 N N N 0 -3.172 2.13 0.876
24 H6 H H6 N N N 0 -3.21 1.978 -0.897
25 H7 H H7 N N N 0 -4.466 0.371 2.259
26 H8 H H8 N N N 0 -6.862 -1.934 -0.42



1GO : 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 C16 S17 C S sing 1.76 N Y
2 C16 C15 C C doub 1.33 N Y
3 S17 C13 S C sing 1.76 N Y
4 C15 C14 C C sing 1.38 N Y
5 C13 C14 C C doub 1.33 N Y
6 C13 C12 C C sing 1.51 N N
7 C12 C10 C C sing 1.51 N N
8 C10 O11 C O doub 1.21 N N
9 C10 N09 C N sing 1.35 N N
10 N09 C08 N C sing 1.39 N N
11 C08 N07 C N doub 1.3 N Y
12 C08 S18 C S sing 1.71 N Y
13 N07 N06 N N sing 1.26 N Y
14 S18 C05 S C sing 1.76 N Y
15 N06 C05 N C doub 1.3 N Y
16 C05 S02 C S sing 1.76 N N
17 N01 S02 N S sing 1.66 N N
18 O04 S02 O S doub 1.42 N N
19 S02 O03 S O doub 1.42 N N
20 C15 H1 C H sing 1.08 N N
21 N01 H2 N H sing 0.97 N N
22 N01 H3 N H sing 0.97 N N
23 N09 H4 N H sing 0.97 N N
24 C12 H5 C H sing 1.09 N N
25 C12 H6 C H sing 1.09 N N
26 C14 H7 C H sing 1.08 N N
27 C16 H8 C H sing 1.08 N N



1GO : Used in PDB Entries

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