Chemical Components in the PDB

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W4A : Summary

Code

W4A

One-letter code

X

Molecule name

5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

Formula

C18 H20 F3 N3 O2

Formal charge

0

Molecular weight

367.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F

IUPAC InChI

InChI=1S/C18H20F3N3O2/c1-12-3-6-16(26-12)17(25)22-14-11-13(18(19,20)21)4-5-15(14)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,25)

IUPAC InChI key

STWLHUZLPCVTAS-UHFFFAOYSA-N
W4A

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-25

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned



W4A : Atoms of Molecule

Total Number of Atoms: 46
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 -0.544 2.049 -0.037
2 C4 C C1 N N N 0 -0.753 2.706 1.261
3 C5 C C2 N N N 0 -2.115 3.405 1.262
4 C6 C C3 N N N 0 -3.427 5.128 0.181
5 C7 C C4 N N N 0 -0.592 3.026 -1.133
6 C8 C C5 N N N 0 -1.953 3.725 -1.132
7 C10 C C6 N Y N 0 3.056 1.306 0.066
8 C13 C C7 N N N 0 4.349 -0.83 -0.094
9 C15 C C8 N N N 0 -5.534 -2.868 -0.751
10 C17 C C9 N Y N 0 -3.636 -4.129 0.379
11 O O O1 N N N 0 0.25 -2.515 0.726
12 C1 C C10 N N N 0 -0.702 -1.966 0.201
13 C C C11 N Y N 0 -2.001 -2.643 0.148
14 C16 C C12 N Y N 0 -2.28 -3.884 0.645
15 C14 C C13 N Y N 0 -4.118 -3.044 -0.265
16 O1 O O2 N Y N 0 -3.13 -2.15 -0.401
17 N N N2 N N N 0 -0.561 -0.735 -0.33
18 C2 C C14 N Y N 0 0.653 -0.05 -0.197
19 C11 C C15 N Y N 0 1.851 -0.748 -0.21
20 C12 C C16 N Y N 0 3.049 -0.069 -0.079
21 F2 F F1 N N N 0 5.415 0.064 0.054
22 F1 F F2 N N N 0 4.363 -1.75 0.96
23 F F F3 N N N 0 4.477 -1.511 -1.309
24 C9 C C17 N Y N 0 1.867 2.01 0.08
25 C3 C C18 N Y N 0 0.661 1.338 -0.051
26 N2 N N3 N N N 0 -2.162 4.382 0.166
27 H1 H H1 N N N 0 -0.726 1.96 2.055
28 H2 H H2 N N N 0 0.034 3.442 1.426
29 H3 H H3 N N N 0 -2.903 2.665 1.124
30 H4 H H4 N N N 0 -2.259 3.917 2.213
31 H5 H H5 N N N 0 -3.525 5.66 1.127
32 H6 H H6 N N N 0 -3.436 5.845 -0.641
33 H7 H H7 N N N 0 -4.26 4.434 0.066
34 H8 H H8 N N N 0 0.197 3.766 -0.995
35 H9 H H9 N N N 0 -0.447 2.513 -2.084
36 H10 H H10 N N N 0 -1.98 4.471 -1.926
37 H11 H H11 N N N 0 -2.74 2.989 -1.297
38 H12 H H12 N N N 0 3.994 1.831 0.173
39 H13 H H13 N N N 0 -6.133 -2.405 0.033
40 H14 H H14 N N N 0 -5.538 -2.231 -1.636
41 H15 H H15 N N N 0 -5.955 -3.842 -1.003
42 H16 H H16 N N N 0 -4.19 -5.021 0.637
43 H17 H H17 N N N 0 -1.591 -4.548 1.146
44 H18 H H18 N N N 0 -1.3 -0.325 -0.805
45 H19 H H19 N N N 0 1.849 -1.822 -0.323
46 H20 H H20 N N N 0 1.876 3.084 0.194



W4A : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F C13 F C sing 1.4 N N
2 F1 C13 F C sing 1.4 N N
3 C13 F2 C F sing 1.4 N N
4 C13 C12 C C sing 1.51 N N
5 C10 C12 C C doub 1.38 N Y
6 C10 C9 C C sing 1.38 N Y
7 C12 C11 C C sing 1.38 N Y
8 C9 C3 C C doub 1.39 N Y
9 C11 C2 C C doub 1.39 N Y
10 C3 C2 C C sing 1.4 N Y
11 C3 N1 C N sing 1.4 N N
12 C4 N1 C N sing 1.47 N N
13 C4 C5 C C sing 1.53 N N
14 C2 N C N sing 1.4 N N
15 N1 C7 N C sing 1.47 N N
16 C5 N2 C N sing 1.47 N N
17 C7 C8 C C sing 1.53 N N
18 N C1 N C sing 1.35 N N
19 N2 C8 N C sing 1.47 N N
20 N2 C6 N C sing 1.47 N N
21 O C1 O C doub 1.22 N N
22 C1 C C C sing 1.47 N N
23 C O1 C O sing 1.35 N Y
24 C C16 C C doub 1.37 N Y
25 O1 C14 O C sing 1.34 N Y
26 C16 C17 C C sing 1.4 N Y
27 C14 C15 C C sing 1.51 N N
28 C14 C17 C C doub 1.35 N Y
29 C4 H1 C H sing 1.09 N N
30 C4 H2 C H sing 1.09 N N
31 C5 H3 C H sing 1.09 N N
32 C5 H4 C H sing 1.09 N N
33 C6 H5 C H sing 1.09 N N
34 C6 H6 C H sing 1.09 N N
35 C6 H7 C H sing 1.09 N N
36 C7 H8 C H sing 1.09 N N
37 C7 H9 C H sing 1.09 N N
38 C8 H10 C H sing 1.09 N N
39 C8 H11 C H sing 1.09 N N
40 C10 H12 C H sing 1.08 N N
41 C15 H13 C H sing 1.09 N N
42 C15 H14 C H sing 1.09 N N
43 C15 H15 C H sing 1.09 N N
44 C17 H16 C H sing 1.08 N N
45 C16 H17 C H sing 1.08 N N
46 N H18 N H sing 0.97 N N
47 C11 H19 C H sing 1.08 N N
48 C9 H20 C H sing 1.08 N N



W4A : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
W4A 5mxx Open in New Window Bound ligand 1 1
W4A 5myv Open in New Window Bound ligand 4 1