Chemical Components in the PDB

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6RV : Summary

Code

6RV

One-letter code

X

Molecule name

(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile

Formula

C16 H8 Cl F6 N5 O S

Formal charge

0

Molecular weight

467.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1
SMILES OpenEye OEToolkits 2.0.5 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1
Canonical SMILES OpenEye OEToolkits 2.0.5 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F

IUPAC InChI

InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1

IUPAC InChI key

FTIBNGABJNFFAI-POYBYMJQSA-N
6RV

wwPDB Information

Atom count

38 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-09

Last modified at

2016-07-08

Status

Released

Obsoleted

Not Assigned



6RV : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -0.859 -0.723 -0.975
2 C6 C C2 N N N 0 -1.126 1.496 -0.307
3 C11 C C3 N N N 0 -4.465 -2.141 0.337
4 C8 C C4 N N N 0 -2.85 -0.203 0.077
5 C9 C C5 N N N 0 -3.185 -1.47 -0.092
6 N3 N N1 N N N 0 0.341 -0.467 -1.462
7 C1 C C6 N N N 0 0.139 1.77 -0.828
8 C2 C C7 N N N 0 0.866 0.752 -1.408
9 N5 N N2 N N N 0 -1.631 0.23 -0.384
10 O7 O O1 N N N 0 -1.778 2.385 0.218
11 S10 S S1 N N N 0 -1.802 -2.221 -0.907
12 F12 F F1 N N N 0 -4.164 -3.284 1.085
13 F13 F F2 N N N 0 -5.215 -1.256 1.119
14 F14 F F3 N N N 0 -5.203 -2.504 -0.794
15 C15 C C8 R N N 0 -3.799 0.756 0.748
16 C16 C C9 N N N 0 -5.206 0.884 0.162
17 C17 C C10 R N N 0 -4.193 2.016 -0.024
18 C18 C C11 N N N 0 -4.403 3.25 0.75
19 N19 N N3 N N N 0 -4.566 4.202 1.348
20 C20 C C12 N N N 0 2.238 1.018 -1.97
21 N21 N N4 N Y N 0 3.251 0.692 -0.963
22 C22 C C13 N Y N 0 3.751 1.538 -0.038
23 C23 C C14 N Y N 0 4.659 0.853 0.698
24 C24 C C15 N Y N 0 4.714 -0.455 0.205
25 N25 N N5 N Y N 0 3.866 -0.554 -0.786
26 C26 C C16 N N N 0 5.593 -1.561 0.73
27 F27 F F4 N N N 0 5.914 -2.437 -0.313
28 F28 F F5 N N N 0 6.767 -1.013 1.257
29 F29 F F6 N N N 0 4.913 -2.26 1.734
30 CL3 CL CL1 N N N 0 3.312 3.204 0.17
31 H1 H H1 N N N 0 0.548 2.768 -0.772
32 H3 H H3 N N N 0 -3.694 0.84 1.83
33 H4 H H4 N N N 0 -5.445 0.275 -0.71
34 H5 H H5 N N N 0 -6.028 1.053 0.857
35 H6 H H6 N N N 0 -3.766 2.151 -1.018
36 H7 H H7 N N N 0 2.394 0.4 -2.855
37 H8 H H8 N N N 0 2.322 2.07 -2.242
38 H9 H H9 N N N 0 5.238 1.247 1.52



6RV : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F12 C11 F C sing 1.4 N N
2 C16 C15 C C sing 1.53 N N
3 C16 C17 C C sing 1.53 N N
4 C15 C8 C C sing 1.51 N N
5 C15 C17 C C sing 1.53 N N
6 F14 C11 F C sing 1.4 N N
7 O7 C6 O C doub 1.22 N N
8 C11 C9 C C sing 1.51 N N
9 C11 F13 C F sing 1.4 N N
10 N19 C18 N C trip 1.14 N N
11 C18 C17 C C sing 1.47 N N
12 C8 C9 C C doub 1.32 N N
13 C8 N5 C N sing 1.37 N N
14 C9 S10 C S sing 1.77 N N
15 C6 N5 C N sing 1.37 N N
16 C6 C1 C C sing 1.4 N N
17 N5 C4 N C sing 1.36 N N
18 C1 C2 C C doub 1.38 N N
19 C4 S10 C S sing 1.77 N N
20 C4 N3 C N doub 1.32 N N
21 CL3 C22 CL C sing 1.74 N N
22 C2 N3 C N sing 1.33 N N
23 C2 C20 C C sing 1.51 N N
24 C20 N21 C N sing 1.47 N N
25 C22 N21 C N sing 1.35 N Y
26 C22 C23 C C doub 1.35 N Y
27 N21 N25 N N sing 1.4 N Y
28 C23 C24 C C sing 1.4 N Y
29 N25 C24 N C doub 1.31 N Y
30 C24 C26 C C sing 1.51 N N
31 F27 C26 F C sing 1.4 N N
32 C26 F29 C F sing 1.4 N N
33 C26 F28 C F sing 1.4 N N
34 C1 H1 C H sing 1.08 N N
35 C15 H3 C H sing 1.09 N N
36 C16 H4 C H sing 1.09 N N
37 C16 H5 C H sing 1.09 N N
38 C17 H6 C H sing 1.09 N N
39 C20 H7 C H sing 1.09 N N
40 C20 H8 C H sing 1.09 N N
41 C23 H9 C H sing 1.08 N N



6RV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6RV 5kdt Open in New Window Bound ligand 1 1