Chemical Components in the PDB

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K2S : Summary

Code

K2S

One-letter code

X

Molecule name

N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N},~{N},3,5-tetramethyl-1~{H}-pyrazole-4-sulfonamide

Formula

C7 H13 N3 O2 S

Formal charge

0

Molecular weight

203.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nc(C)c(c1C)S(N(C)C)(=O)=O
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1c(C)[nH]nc1C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)C
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1c(C)[nH]nc1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)C

IUPAC InChI

InChI=1S/C7H13N3O2S/c1-5-7(6(2)9-8-5)13(11,12)10(3)4/h1-4H3,(H,8,9)

IUPAC InChI key

YJCZGTAEFYFJRJ-UHFFFAOYSA-N
K2S

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



K2S : 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 Y N 0 2.752 0.683 0.491
2 C4 C C1 N N N 0 1.084 2.534 -0.039
3 C5 C C2 N Y N 0 1.563 -1.124 0.115
4 C6 C C3 N N N 0 1.123 -2.559 -0.025
5 N N N2 N N N 0 -1.849 0.002 0.688
6 C C C4 N N N 0 -2.27 1.274 1.282
7 O O O1 N N N 0 -1.125 1.242 -1.319
8 C1 C C5 N N N 0 -2.264 -1.264 1.297
9 C2 C C6 N Y N 0 0.776 0.004 -0.14
10 C3 C C7 N Y N 0 1.529 1.101 0.102
11 N2 N N3 N Y N 0 2.749 -0.718 0.488
12 O1 O O2 N N N 0 -1.119 -1.257 -1.305
13 S S S1 N N N 0 -0.904 -0.003 -0.672
14 H1 H H1 N N N 0 3.501 1.252 0.727
15 H2 H H2 N N N 0 0.664 2.878 0.906
16 H3 H H3 N N N 0 1.938 3.156 -0.304
17 H4 H H4 N N N 0 0.326 2.604 -0.82
18 H5 H H5 N N N 0 0.709 -2.905 0.922
19 H6 H H6 N N N 0 0.363 -2.631 -0.803
20 H7 H H7 N N N 0 1.98 -3.176 -0.295
21 H8 H H8 N N N 0 -3.218 1.583 0.843
22 H9 H H9 N N N 0 -2.391 1.149 2.358
23 H10 H H10 N N N 0 -1.514 2.034 1.087
24 H11 H H11 N N N 0 -3.211 -1.583 0.862
25 H12 H H12 N N N 0 -1.504 -2.023 1.111
26 H13 H H13 N N N 0 -2.385 -1.127 2.372



K2S : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N C N sing 1.46 N N
2 C4 C3 C C sing 1.51 N N
3 O S O S doub 1.42 N N
4 N C N C sing 1.47 N N
5 N S N S sing 1.66 N N
6 C3 C2 C C doub 1.35 N Y
7 C3 N1 C N sing 1.35 N Y
8 S C2 S C sing 1.76 N N
9 S O1 S O doub 1.42 N N
10 C2 C5 C C sing 1.4 N Y
11 N1 N2 N N sing 1.4 N Y
12 C5 N2 C N doub 1.31 N Y
13 C5 C6 C C sing 1.51 N N
14 N1 H1 N H sing 0.97 N N
15 C4 H2 C H sing 1.09 N N
16 C4 H3 C H sing 1.09 N N
17 C4 H4 C H sing 1.09 N N
18 C6 H5 C H sing 1.09 N N
19 C6 H6 C H sing 1.09 N N
20 C6 H7 C H sing 1.09 N N
21 C H8 C H sing 1.09 N N
22 C H9 C H sing 1.09 N N
23 C H10 C H sing 1.09 N N
24 C1 H11 C H sing 1.09 N N
25 C1 H12 C H sing 1.09 N N
26 C1 H13 C H sing 1.09 N N



K2S : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
K2S 5qjy Open in New Window Bound ligand 3 1
K2S 7h4b Open in New Window Bound ligand 1 1