Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RK0 : Summary

Code

RK0

One-letter code

X

Molecule name

N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[5-[(3-cyano-4-methyl-phenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl]ethanamide

Formula

C14 H14 N4 O3 S2

Formal charge

0

Molecular weight

350.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc(NC(=O)C)sc1S(=O)(=O)Nc1cc(C#N)c(C)cc1
SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc(C)c(c2)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C#N)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C
Canonical SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)[S](=O)(=O)Nc2ccc(C)c(c2)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C#N)NS(=O)(=O)c2c(nc(s2)NC(=O)C)C

IUPAC InChI

InChI=1S/C14H14N4O3S2/c1-8-4-5-12(6-11(8)7-15)18-23(20,21)13-9(2)16-14(22-13)17-10(3)19/h4-6,18H,1-3H3,(H,16,17,19)

IUPAC InChI key

BORZWBYDXGSJEW-UHFFFAOYSA-N
RK0

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

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



RK0 : 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 C18 C C1 N Y N 0 -3.643 -1.421 0.736
2 C16 C C2 N Y N 0 -2.61 0.708 1.101
3 C17 C C3 N Y N 0 -3.295 -0.39 1.585
4 C15 C C4 N Y N 0 -2.266 0.782 -0.244
5 C20 C C5 N Y N 0 -3.303 -1.357 -0.617
6 C19 C C6 N N N 0 -4.385 -2.619 1.27
7 C01 C C7 N N N 0 5.185 -3.278 0.471
8 C02 C C8 N N N 0 4.359 -2.086 0.063
9 C05 C C9 N Y N 0 2.543 -0.607 0.437
10 C07 C C10 N Y N 0 1.933 1.13 -0.821
11 C08 C C11 N N N 0 2.062 2.058 -2.001
12 C09 C C12 N Y N 0 0.975 1.26 0.099
13 N22 N N4 N N N 0 -3.949 -3.272 -2.201
14 C21 C C13 N N N 0 -3.663 -2.425 -1.5
15 C23 C C14 N Y N 0 -2.611 -0.248 -1.105
16 N04 N N1 N N N 0 3.306 -1.707 0.814
17 N06 N N2 N Y N 0 2.758 0.12 -0.614
18 N14 N N3 N N N 0 -1.573 1.895 -0.727
19 O03 O O1 N N N 0 4.641 -1.467 -0.941
20 O12 O O2 N N N 0 -0.705 2.618 1.467
21 O13 O O3 N N N 0 0.22 3.588 -0.642
22 S10 S S1 N Y N 0 1.181 -0.022 1.289
23 S11 S S2 N N N 0 -0.281 2.496 0.116
24 H161 H H1 N N N 0 -2.34 1.512 1.77
25 H171 H H2 N N N 0 -3.559 -0.442 2.631
26 H191 H H3 N N N 0 -3.67 -3.372 1.601
27 H192 H H4 N N N 0 -5.009 -2.315 2.11
28 H193 H H5 N N N 0 -5.014 -3.037 0.483
29 H012 H H6 N N N 0 4.782 -3.701 1.391
30 H013 H H7 N N N 0 5.154 -4.029 -0.318
31 H011 H H8 N N N 0 6.216 -2.966 0.636
32 H081 H H9 N N N 0 1.48 1.668 -2.835
33 H083 H H10 N N N 0 1.69 3.046 -1.728
34 H082 H H11 N N N 0 3.11 2.132 -2.292
35 H231 H H12 N N N 0 -2.345 -0.192 -2.151
36 H041 H H13 N N N 0 3.079 -2.202 1.617
37 H141 H H14 N N N 0 -1.848 2.315 -1.557



RK0 : 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 C19 C18 C C sing 1.51 N N
2 N22 C21 N C trip 1.14 N N
3 C21 C20 C C sing 1.43 N N
4 C18 C20 C C doub 1.4 N Y
5 C18 C17 C C sing 1.38 N Y
6 C20 C23 C C sing 1.4 N Y
7 C17 C16 C C doub 1.38 N Y
8 C23 C15 C C doub 1.39 N Y
9 C16 C15 C C sing 1.39 N Y
10 C15 N14 C N sing 1.4 N N
11 O12 S11 O S doub 1.42 N N
12 N14 S11 N S sing 1.66 N N
13 S11 O13 S O doub 1.42 N N
14 S11 C09 S C sing 1.76 N N
15 S10 C09 S C sing 1.76 N Y
16 S10 C05 S C sing 1.71 N Y
17 C09 C07 C C doub 1.33 N Y
18 O03 C02 O C doub 1.21 N N
19 C07 C08 C C sing 1.51 N N
20 C07 N06 C N sing 1.32 N Y
21 C02 N04 C N sing 1.35 N N
22 C02 C01 C C sing 1.51 N N
23 C05 N04 C N sing 1.39 N N
24 C05 N06 C N doub 1.3 N Y
25 C16 H161 C H sing 1.08 N N
26 C17 H171 C H sing 1.08 N N
27 C19 H191 C H sing 1.09 N N
28 C19 H192 C H sing 1.09 N N
29 C19 H193 C H sing 1.09 N N
30 C01 H012 C H sing 1.09 N N
31 C01 H013 C H sing 1.09 N N
32 C01 H011 C H sing 1.09 N N
33 C08 H081 C H sing 1.09 N N
34 C08 H083 C H sing 1.09 N N
35 C08 H082 C H sing 1.09 N N
36 C23 H231 C H sing 1.08 N N
37 N04 H041 N H sing 0.97 N N
38 N14 H141 N H sing 0.97 N N



RK0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RK0 5ss2 Open in New Window Bound ligand 1 1