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95S : Summary
Code ![](/pdbe/static/images/help.png)
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95S
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C12 H14 Br N3 O4 S3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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440.356 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(=O)(NS(c1cc(c(CCOC)s1)C)(=O)=O)Nc2sc(cn2)Br |
SMILES
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CACTVS |
3.385 |
COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br |
Canonical SMILES
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CACTVS |
3.385 |
COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H14BrN3O4S3/c1-7-5-10(21-8(7)3-4-20-2)23(18,19)16-11(17)15-12-14-6-9(13)22-12/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GYLXXAGXBDRUHI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (23 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-04-03
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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95S : Atoms of Molecule
Total Number of Atoms: 37
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C7 |
C |
C1 |
N |
N |
N |
0 |
-0.449 |
1.857 |
0.084 |
2 |
C8 |
C |
C2 |
N |
Y |
N |
0 |
3.549 |
1.253 |
-1.121 |
3 |
C10 |
C |
C3 |
N |
Y |
N |
0 |
3.758 |
-0.936 |
-0.478 |
4 |
C3 |
C |
C4 |
N |
Y |
N |
0 |
-2.593 |
0.89 |
-0.218 |
5 |
C2 |
C |
C5 |
N |
Y |
N |
0 |
2.771 |
1.328 |
-0.039 |
6 |
C14 |
C |
C6 |
N |
Y |
N |
0 |
-3.398 |
-0.948 |
0.756 |
7 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
-4.484 |
-0.669 |
0.032 |
8 |
C12 |
C |
C8 |
N |
Y |
N |
0 |
4.09 |
0.003 |
-1.364 |
9 |
C18 |
C |
C9 |
N |
N |
N |
0 |
4.216 |
-2.371 |
-0.519 |
10 |
C20 |
C |
C10 |
N |
N |
N |
0 |
4.988 |
-0.276 |
-2.543 |
11 |
C22 |
C |
C11 |
N |
N |
N |
0 |
5.523 |
-2.512 |
0.264 |
12 |
C23 |
C |
C12 |
N |
N |
N |
0 |
7.176 |
-4.115 |
0.93 |
13 |
N11 |
N |
N1 |
N |
Y |
N |
0 |
-2.401 |
-0.095 |
0.601 |
14 |
N4 |
N |
N2 |
N |
N |
N |
0 |
0.458 |
2.811 |
-0.202 |
15 |
N9 |
N |
N3 |
N |
N |
N |
0 |
-1.659 |
1.878 |
-0.509 |
16 |
O15 |
O |
O1 |
N |
N |
N |
0 |
1.714 |
2.599 |
1.911 |
17 |
O16 |
O |
O2 |
N |
N |
N |
0 |
2.673 |
3.883 |
-0.007 |
18 |
O17 |
O |
O3 |
N |
N |
N |
0 |
-0.175 |
0.974 |
0.874 |
19 |
O21 |
O |
O4 |
N |
N |
N |
0 |
5.957 |
-3.873 |
0.224 |
20 |
S1 |
S |
S1 |
N |
N |
N |
0 |
1.947 |
2.781 |
0.521 |
21 |
S5 |
S |
S2 |
N |
Y |
N |
0 |
-4.16 |
0.794 |
-0.895 |
22 |
S6 |
S |
S3 |
N |
Y |
N |
0 |
2.694 |
-0.246 |
0.742 |
23 |
BR19 |
BR |
BR1 |
N |
N |
N |
0 |
-6.088 |
-1.669 |
0.005 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.737 |
2.103 |
-1.76 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.339 |
-1.802 |
1.415 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.453 |
-3.009 |
-0.072 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
4.378 |
-2.671 |
-1.555 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.025 |
-0.098 |
-2.259 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.869 |
-1.314 |
-2.852 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.719 |
0.383 |
-3.368 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
6.285 |
-1.875 |
-0.184 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.36 |
-2.213 |
1.299 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
7.437 |
-5.17 |
0.852 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
7.973 |
-3.51 |
0.496 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
7.048 |
-3.849 |
1.979 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.239 |
3.515 |
-0.832 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.878 |
2.582 |
-1.139 |
95S : Chemical Bonds
Total Number of Bonds: 38
95S : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
95S |
5q05 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724399330414) |
Bound ligand
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8 |
1 |
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