Chemical Components in the PDB

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LKI : Summary

Code

LKI

One-letter code

X

Molecule name

3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 3-chloranyl-~{N}-(4-methylpyridin-3-yl)benzenesulfonamide

Formula

C12 H11 Cl N2 O2 S

Formal charge

0

Molecular weight

282.746 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1cnccc1C)c1cccc(Cl)c1
SMILES CACTVS 3.385 Cc1ccncc1N[S](=O)(=O)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NS(=O)(=O)c2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 Cc1ccncc1N[S](=O)(=O)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NS(=O)(=O)c2cccc(c2)Cl

IUPAC InChI

InChI=1S/C12H11ClN2O2S/c1-9-5-6-14-8-12(9)15-18(16,17)11-4-2-3-10(13)7-11/h2-8,15H,1H3

IUPAC InChI key

XFTYNEPZRSHDOA-UHFFFAOYSA-N
LKI

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



LKI : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 1.757 1.264 0.008
2 C4 C C1 N Y N 0 1.704 -0.854 -1.159
3 C5 C C2 N Y N 0 2.027 -0.106 -0.034
4 C6 C C3 N Y N 0 -0.99 1.099 0.053
5 C7 C C4 N Y N 0 -1.574 1.687 1.159
6 C8 C C5 N Y N 0 -2.662 1.088 1.768
7 C10 C C6 N Y N 0 -2.581 -0.688 0.163
8 S S S1 N N N 0 0.396 1.862 -0.722
9 C9 C C7 N Y N 0 -3.165 -0.099 1.271
10 N N N2 N Y N 0 1.957 -2.147 -1.202
11 C1 C C8 N Y N 0 2.625 -0.742 1.051
12 C11 C C9 N Y N 0 -1.49 -0.091 -0.442
13 O1 O O1 N N N 0 0.334 3.241 -0.387
14 C C C10 N N N 0 2.992 0.03 2.292
15 C2 C C11 N Y N 0 2.873 -2.102 0.962
16 O O O2 N N N 0 0.418 1.388 -2.062
17 C3 C C12 N Y N 0 2.523 -2.778 -0.191
18 CL CL CL1 N N N 0 -3.209 -2.183 -0.457
19 H1 H H1 N N N 0 2.364 1.864 0.468
20 H2 H H2 N N N 0 1.235 -0.373 -2.005
21 H6 H H6 N N N 0 -1.034 -0.551 -1.307
22 H3 H H3 N N N 0 -1.181 2.614 1.548
23 H4 H H4 N N N 0 -3.117 1.548 2.632
24 H5 H H5 N N N 0 -4.017 -0.565 1.745
25 H7 H H7 N N N 0 2.153 0.021 2.988
26 H8 H H8 N N N 0 3.86 -0.431 2.764
27 H9 H H9 N N N 0 3.229 1.059 2.023
28 H10 H H10 N N N 0 3.335 -2.628 1.785
29 H11 H H11 N N N 0 2.714 -3.839 -0.266



LKI : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL C10 CL C sing 1.74 N N
2 C10 C11 C C doub 1.38 N Y
3 C10 C9 C C sing 1.38 N Y
4 C11 C6 C C sing 1.38 N Y
5 O S O S doub 1.42 N N
6 C9 C8 C C doub 1.38 N Y
7 O1 S O S doub 1.42 N N
8 C6 S C S sing 1.76 N N
9 C6 C7 C C doub 1.38 N Y
10 S N1 S N sing 1.66 N N
11 C8 C7 C C sing 1.38 N Y
12 C4 N C N doub 1.32 N Y
13 C4 C5 C C sing 1.39 N Y
14 N1 C5 N C sing 1.4 N N
15 N C3 N C sing 1.32 N Y
16 C5 C1 C C doub 1.39 N Y
17 C3 C2 C C doub 1.38 N Y
18 C1 C2 C C sing 1.39 N Y
19 C1 C C C sing 1.51 N N
20 N1 H1 N H sing 0.97 N N
21 C4 H2 C H sing 1.08 N N
22 C7 H3 C H sing 1.08 N N
23 C8 H4 C H sing 1.08 N N
24 C9 H5 C H sing 1.08 N N
25 C11 H6 C H sing 1.08 N N
26 C H7 C H sing 1.09 N N
27 C H8 C H sing 1.09 N N
28 C H9 C H sing 1.09 N N
29 C2 H10 C H sing 1.08 N N
30 C3 H11 C H sing 1.08 N N



LKI : Used in PDB Entries

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