Chemical Components in the PDB

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KWD : Summary

Code

KWD

One-letter code

X

Molecule name

2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide

Formula

C12 H7 Cl2 N3 O S

Formal charge

0

Molecular weight

312.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl

IUPAC InChI

InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)

IUPAC InChI key

UVZNRMKUEHJMJX-UHFFFAOYSA-N
KWD

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-18

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned



KWD : 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 C10 C C1 N Y N 0 -0.477 1.494 -0.004
2 C12 C C2 N Y N 0 -2.25 -0.255 -0.001
3 C14 C C3 N N N 0 -4.61 -0.48 0.0
4 C16 C C4 N N N 0 -5.846 -1.343 0.001
5 C17 C C5 N N N 0 -7.043 -0.486 0.0
6 C2 C C6 N Y N 0 4.054 -0.849 -0.001
7 C3 C C7 N Y N 0 3.086 -1.838 0.001
8 C4 C C8 N Y N 0 1.748 -1.498 0.001
9 C5 C C9 N Y N 0 1.372 -0.156 -0.001
10 C6 C C10 N Y N 0 2.35 0.837 -0.003
11 C7 C C11 N Y N 0 3.686 0.487 0.002
12 C9 C C12 N Y N 0 -0.064 0.214 -0.002
13 N13 N N1 N N N 0 -3.389 -1.051 0.0
14 S11 S S1 N Y N 0 -2.239 1.505 0.004
15 N18 N N2 N N N 0 -7.966 0.175 -0.001
16 N19 N N3 N Y N 0 -1.03 -0.694 0.0
17 O15 O O1 N N N 0 -4.715 0.728 -0.002
18 CL1 CL CL1 N N N 0 5.734 -1.284 0.0
19 CL8 CL CL2 N N N 0 4.906 1.722 0.001
20 H1 H H1 N N N 0 0.162 2.365 -0.006
21 H2 H H2 N N N 0 -5.85 -1.974 -0.888
22 H3 H H3 N N N 0 -5.849 -1.971 0.892
23 H4 H H4 N N N 0 3.377 -2.878 0.002
24 H5 H H5 N N N 0 0.994 -2.271 0.002
25 H6 H H6 N N N 0 2.064 1.878 -0.005
26 H7 H H7 N N N 0 -3.306 -2.018 0.002



KWD : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N18 C17 N C trip 1.14 N N
2 C17 C16 C C sing 1.47 N N
3 O15 C14 O C doub 1.21 N N
4 C16 C14 C C sing 1.51 N N
5 C14 N13 C N sing 1.35 N N
6 S11 C12 S C sing 1.76 N Y
7 S11 C10 S C sing 1.76 N Y
8 N13 C12 N C sing 1.39 N N
9 C12 N19 C N doub 1.3 N Y
10 C10 C9 C C doub 1.34 N Y
11 N19 C9 N C sing 1.33 N Y
12 C9 C5 C C sing 1.48 N N
13 C5 C4 C C doub 1.39 N Y
14 C5 C6 C C sing 1.39 N Y
15 C4 C3 C C sing 1.38 N Y
16 C6 C7 C C doub 1.38 N Y
17 C3 C2 C C doub 1.38 N Y
18 C7 C2 C C sing 1.39 N Y
19 C7 CL8 C CL sing 1.74 N N
20 C2 CL1 C CL sing 1.74 N N
21 C10 H1 C H sing 1.08 N N
22 C16 H2 C H sing 1.09 N N
23 C16 H3 C H sing 1.09 N N
24 C3 H4 C H sing 1.08 N N
25 C4 H5 C H sing 1.08 N N
26 C6 H6 C H sing 1.08 N N
27 N13 H7 N H sing 0.97 N N



KWD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KWD 6npe Open in New Window Bound ligand 2 1