Chemical Components in the PDB

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WB6 : Summary

Code

WB6

One-letter code

X

Molecule name

5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide
OpenEye OEToolkits 2.0.7 5-chloranyl-~{N},1-dimethyl-~{N}-[(2~{S})-pentan-2-yl]imidazole-4-sulfonamide

Formula

C10 H18 Cl N3 O2 S

Formal charge

0

Molecular weight

279.787 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(ncn1C)S(=O)(=O)N(C)C(C)CCC
SMILES CACTVS 3.385 CCC[CH](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
SMILES OpenEye OEToolkits 2.0.7 CCCC(C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl
Canonical SMILES CACTVS 3.385 CCC[C@H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl

IUPAC InChI

InChI=1S/C10H18ClN3O2S/c1-5-6-8(2)14(4)17(15,16)10-9(11)13(3)7-12-10/h7-8H,5-6H2,1-4H3/t8-/m0/s1

IUPAC InChI key

VOTAJWGOUUZPIW-QMMMGPOBSA-N
WB6

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned



WB6 : Atoms of Molecule

Total Number of Atoms: 35
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 -2.64 -1.135 0.315
2 C7 C C1 N Y N 0 -2.048 0.04 -0.061
3 C8 C C2 N Y N 0 -1.752 -1.803 1.085
4 N2 N N2 N Y N 0 -0.664 -1.09 1.182
5 C9 C C3 N N N 0 -3.988 -1.584 -0.045
6 O1 O O1 N N N 0 0.257 2.148 1.475
7 C1 C C4 N N N 0 1.448 -2.104 -0.64
8 C5 C C5 N N N 0 2.536 0.466 1.712
9 C6 C C6 N Y N 0 -0.816 0.048 0.487
10 C4 C C7 N N N 0 3.869 0.868 -0.98
11 C3 C C8 S N N 0 2.535 0.139 -0.804
12 C2 C C9 N N N 0 2.787 -1.365 -0.691
13 CL CL CL1 N N N 0 -2.747 1.28 -1.054
14 S S S1 N N N 0 0.383 1.329 0.321
15 O O O2 N N N 0 0.257 1.827 -1.004
16 N N N3 N N N 0 1.875 0.617 0.413
17 C C C10 N N N 0 1.7 -3.609 -0.526
18 H1 H H1 N N N 0 -1.916 -2.766 1.544
19 H2 H H2 N N N 0 -3.946 -2.153 -0.973
20 H3 H H3 N N N 0 -4.386 -2.214 0.75
21 H4 H H4 N N N 0 -4.635 -0.717 -0.18
22 H5 H H5 N N N 0 0.879 -1.765 0.226
23 H6 H H6 N N N 0 0.885 -1.898 -1.549
24 H7 H H7 N N N 0 3.144 1.347 1.915
25 H8 H H8 N N N 0 1.782 0.357 2.492
26 H9 H H9 N N N 0 3.171 -0.419 1.696
27 H10 H H10 N N N 0 4.508 0.67 -0.119
28 H11 H H11 N N N 0 4.36 0.512 -1.886
29 H12 H H12 N N N 0 3.69 1.94 -1.061
30 H13 H H13 N N N 0 1.897 0.337 -1.665
31 H14 H H14 N N N 0 3.351 -1.572 0.219
32 H15 H H15 N N N 0 3.357 -1.705 -1.556
33 H16 H H16 N N N 0 2.27 -3.948 -1.391
34 H17 H H17 N N N 0 2.264 -3.815 0.384
35 H18 H H18 N N N 0 0.746 -4.135 -0.49



WB6 : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.53 N N
2 C1 C2 C C sing 1.53 N N
3 C2 C3 C C sing 1.53 N N
4 C3 N C N sing 1.46 N N
5 C3 C4 C C sing 1.53 N N
6 N C5 N C sing 1.47 N N
7 N S N S sing 1.66 N N
8 O1 S O S doub 1.42 N N
9 O S O S doub 1.42 N N
10 S C6 S C sing 1.76 N N
11 C6 N2 C N sing 1.34 N Y
12 C6 C7 C C doub 1.35 N Y
13 CL C7 CL C sing 1.74 N N
14 N2 C8 N C doub 1.3 N Y
15 C7 N1 C N sing 1.37 N Y
16 C8 N1 C N sing 1.35 N Y
17 N1 C9 N C sing 1.47 N N
18 C8 H1 C H sing 1.08 N N
19 C9 H2 C H sing 1.09 N N
20 C9 H3 C H sing 1.09 N N
21 C9 H4 C H sing 1.09 N N
22 C1 H5 C H sing 1.09 N N
23 C1 H6 C H sing 1.09 N N
24 C5 H7 C H sing 1.09 N N
25 C5 H8 C H sing 1.09 N N
26 C5 H9 C H sing 1.09 N N
27 C4 H10 C H sing 1.09 N N
28 C4 H11 C H sing 1.09 N N
29 C4 H12 C H sing 1.09 N N
30 C3 H13 C H sing 1.09 N N
31 C2 H14 C H sing 1.09 N N
32 C2 H15 C H sing 1.09 N N
33 C H16 C H sing 1.09 N N
34 C H17 C H sing 1.09 N N
35 C H18 C H sing 1.09 N N



WB6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WB6 7fkj Open in New Window Bound ligand 1 1