Chemical Components in the PDB

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95S : Summary

Code

95S

One-letter code

X

Molecule name

N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
OpenEye OEToolkits 2.0.6 1-(5-bromanyl-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methyl-thiophen-2-yl]sulfonyl-urea

Formula

C12 H14 Br N3 O4 S3

Formal charge

0

Molecular weight

440.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(NS(c1cc(c(CCOC)s1)C)(=O)=O)Nc2sc(cn2)Br
SMILES CACTVS 3.385 COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
Canonical SMILES CACTVS 3.385 COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br

IUPAC InChI

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

GYLXXAGXBDRUHI-UHFFFAOYSA-N
95S

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O15 S1 O S doub 1.42 N N
2 N4 S1 N S sing 1.66 N N
3 N4 C7 N C sing 1.35 N N
4 N9 C7 N C sing 1.35 N N
5 N9 C3 N C sing 1.39 N N
6 S1 O16 S O doub 1.42 N N
7 S1 C2 S C sing 1.76 N N
8 N11 C3 N C doub 1.3 N Y
9 N11 C14 N C sing 1.32 N Y
10 C7 O17 C O doub 1.22 N N
11 C3 S5 C S sing 1.71 N Y
12 S6 C2 S C sing 1.76 N Y
13 S6 C10 S C sing 1.76 N Y
14 C14 C13 C C doub 1.33 N Y
15 C23 O21 C O sing 1.43 N N
16 C2 C8 C C doub 1.33 N Y
17 C22 O21 C O sing 1.43 N N
18 C22 C18 C C sing 1.53 N N
19 C13 S5 C S sing 1.76 N Y
20 C13 BR19 C BR sing 1.89 N N
21 C10 C18 C C sing 1.51 N N
22 C10 C12 C C doub 1.33 N Y
23 C8 C12 C C sing 1.38 N Y
24 C12 C20 C C sing 1.51 N N
25 C8 H1 C H sing 1.08 N N
26 C14 H2 C H sing 1.08 N N
27 C18 H3 C H sing 1.09 N N
28 C18 H4 C H sing 1.09 N N
29 C20 H5 C H sing 1.09 N N
30 C20 H6 C H sing 1.09 N N
31 C20 H7 C H sing 1.09 N N
32 C22 H8 C H sing 1.09 N N
33 C22 H9 C H sing 1.09 N N
34 C23 H10 C H sing 1.09 N N
35 C23 H11 C H sing 1.09 N N
36 C23 H12 C H sing 1.09 N N
37 N4 H13 N H sing 0.97 N N
38 N9 H14 N H sing 0.97 N N



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 Bound ligand 8 1