Chemical Components in the PDB

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59V : Summary

Code

59V

One-letter code

X

Molecule name

6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.2 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine

Formula

C15 H12 F6 N6 S2

Formal charge

0

Molecular weight

454.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F
SMILES CACTVS 3.385 FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F

IUPAC InChI

InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2

IUPAC InChI key

MNFNLHWFXSXVRM-UHFFFAOYSA-N
59V

wwPDB Information

Atom count

41 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



59V : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -2.82 1.533 1.45
2 C5 C C2 N Y N 0 -2.478 1.389 0.103
3 C6 C C3 N Y N 0 -1.29 2.022 -0.344
4 N1 N N1 N Y N 0 -0.566 2.712 0.524
5 N3 N N2 N Y N 0 -2.023 2.251 2.251
6 FAA F F1 N N N 0 -4.036 -2.445 -1.016
7 CBB C C4 N N N 0 -5.201 -2.19 -0.286
8 FAB F F2 N N N 0 -6.244 -2.981 -0.78
9 FAC F F3 N N N 0 -4.984 -2.493 1.062
10 CAM C C5 N N N 0 -5.574 -0.712 -0.423
11 CAT C C6 N Y N 0 -4.451 0.141 0.109
12 SAS S S1 N Y N 0 -4.314 0.666 1.776
13 CAH C C7 N Y N 0 -3.445 0.584 -0.62
14 C2 C C8 N Y N 0 -0.932 2.818 1.789
15 NBA N N3 N N N 0 -0.894 1.919 -1.665
16 CAL C C9 N N N 0 -0.761 0.512 -2.068
17 CAJ C C10 N N N 0 0.365 -0.142 -1.263
18 CAK C C11 N N N 0 0.359 2.651 -1.897
19 CAI C C12 N N N 0 1.485 1.997 -1.093
20 NAZ N N4 N N N 0 1.618 0.59 -1.495
21 CAU C C13 N Y N 0 2.677 -0.017 -0.837
22 SAR S S2 N Y N 0 4.355 0.53 -0.837
23 NAP N N5 N Y N 0 2.612 -1.091 -0.103
24 NAQ N N6 N Y N 0 3.68 -1.505 0.423
25 CAV C C14 N Y N 0 4.765 -0.837 0.2
26 CBC C C15 N N N 0 6.135 -1.165 0.736
27 FAE F F4 N N N 0 6.55 -0.153 1.607
28 FAF F F5 N N N 0 6.087 -2.382 1.424
29 FAD F F6 N N N 0 7.039 -1.266 -0.327
30 H1 H H1 N N N 0 -5.744 -0.475 -1.473
31 H2 H H2 N N N 0 -6.483 -0.512 0.146
32 H3 H H3 N N N 0 -3.351 0.367 -1.673
33 H4 H H4 N N N 0 -0.314 3.39 2.465
34 H5 H H5 N N N 0 -1.697 -0.011 -1.875
35 H6 H H6 N N N 0 -0.527 0.459 -3.131
36 H7 H H7 N N N 0 0.118 -0.112 -0.202
37 H8 H H8 N N N 0 0.484 -1.178 -1.58
38 H9 H H9 N N N 0 0.607 2.622 -2.958
39 H10 H H10 N N N 0 0.24 3.687 -1.58
40 H11 H H11 N N N 0 2.422 2.521 -1.286
41 H12 H H12 N N N 0 1.251 2.051 -0.029



59V : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 FAD CBC F C sing 1.4 N N
2 FAE CBC F C sing 1.4 N N
3 CBC FAF C F sing 1.4 N N
4 CBC CAV C C sing 1.51 N N
5 SAR CAV S C sing 1.76 N Y
6 SAR CAU S C sing 1.76 N Y
7 CAM CAT C C sing 1.51 N N
8 CAM CBB C C sing 1.53 N N
9 CAV NAQ C N doub 1.29 N Y
10 SAS CAT S C sing 1.75 N Y
11 SAS C4 S C sing 1.76 N Y
12 CAT CAH C C doub 1.32 N Y
13 CAJ CAL C C sing 1.53 N N
14 CAJ NAZ C N sing 1.47 N N
15 FAB CBB F C sing 1.4 N N
16 C4 N3 C N doub 1.34 N Y
17 C4 C5 C C sing 1.4 N Y
18 CAH C5 C C sing 1.45 N Y
19 N3 C2 N C sing 1.31 N Y
20 C5 C6 C C doub 1.42 N Y
21 CBB FAC C F sing 1.4 N N
22 CBB FAA C F sing 1.4 N N
23 CAL NBA C N sing 1.47 N N
24 CAU NAZ C N sing 1.39 N N
25 CAU NAP C N doub 1.3 N Y
26 C2 N1 C N doub 1.32 N Y
27 NAQ NAP N N sing 1.26 N Y
28 C6 N1 C N sing 1.32 N Y
29 C6 NBA C N sing 1.38 N N
30 NAZ CAI N C sing 1.47 N N
31 NBA CAK N C sing 1.47 N N
32 CAK CAI C C sing 1.53 N N
33 CAM H1 C H sing 1.09 N N
34 CAM H2 C H sing 1.09 N N
35 CAH H3 C H sing 1.08 N N
36 C2 H4 C H sing 1.08 N N
37 CAL H5 C H sing 1.09 N N
38 CAL H6 C H sing 1.09 N N
39 CAJ H7 C H sing 1.09 N N
40 CAJ H8 C H sing 1.09 N N
41 CAK H9 C H sing 1.09 N N
42 CAK H10 C H sing 1.09 N N
43 CAI H11 C H sing 1.09 N N
44 CAI H12 C H sing 1.09 N N



59V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
59V 5ddc Open in New Window Bound ligand 1 1