Chemical Components in the PDB

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F8V : Summary

Code

F8V

One-letter code

X

Molecule name

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 2.0.6 (3~{S})-~{N}-[3-(4-fluorophenyl)-1~{H}-indazol-5-yl]-3-methylsulfanyl-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

Formula

C35 H35 F N8 O2 S

Formal charge

0

Molecular weight

650.768 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)c2ccc(cc2)c3ncccn3)CN4CC(CC4)(SC)C(=O)Nc7cc6c(c5ccc(cc5)F)nnc6cc7
SMILES CACTVS 3.385 CS[C]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
SMILES OpenEye OEToolkits 2.0.6 CSC1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F
Canonical SMILES CACTVS 3.385 CS[C@]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
Canonical SMILES OpenEye OEToolkits 2.0.6 CS[C@]1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F

IUPAC InChI

InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1

IUPAC InChI key

MRHUCFAJTNKMCG-DHUJRADRSA-N
F8V

wwPDB Information

Atom count

82 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned



F8V : Atoms of Molecule

Total Number of Atoms: 82
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 2.075 -3.054 1.304
2 C20 C C1 N N N 0 2.392 -2.631 0.212
3 N4 N N1 N N N 0 3.695 -2.51 -0.111
4 C24 C C2 N N N 0 4.101 -1.992 -1.427
5 C23 C C3 N N N 0 5.116 -0.865 -1.214
6 N5 N N2 N N N 0 6.216 -1.353 -0.371
7 C25 C C4 N Y N 0 7.239 -0.41 -0.289
8 C30 C C5 N Y N 0 7.119 0.805 -0.956
9 C29 C C6 N Y N 0 8.128 1.739 -0.876
10 C28 C C7 N Y N 0 9.272 1.466 -0.124
11 C31 C C8 N Y N 0 10.359 2.469 -0.036
12 N7 N N3 N Y N 0 10.226 3.625 -0.673
13 C34 C C9 N Y N 0 11.177 4.542 -0.614
14 C33 C C10 N Y N 0 12.322 4.282 0.124
15 C32 C C11 N Y N 0 12.428 3.064 0.778
16 N6 N N4 N Y N 0 11.439 2.193 0.683
17 C27 C C12 N Y N 0 9.39 0.247 0.544
18 C26 C C13 N Y N 0 8.376 -0.682 0.465
19 C22 C C14 N N N 0 5.738 -1.728 0.966
20 C21 C C15 N N N 0 4.748 -2.886 0.844
21 C19 C C16 N N N 0 1.329 -2.245 -0.784
22 N N N5 N N N 0 0.0020 -2.474 -0.198
23 C1 C C17 N N N 0 -0.32 -3.924 -0.158
24 C2 C C18 N N N 0 -1.859 -3.978 -0.051
25 C3 C C19 S N N 0 -2.349 -2.638 -0.637
26 C C C20 N N N 0 -1.064 -1.887 -1.049
27 S S S1 N N N 0 -3.4 -2.931 -2.087
28 C18 C C21 N N N 0 -4.738 -3.958 -1.42
29 C4 C C22 N N N 0 -3.102 -1.854 0.407
30 O O O2 N N N 0 -3.056 -2.194 1.57
31 N1 N N6 N N N 0 -3.826 -0.775 0.048
32 C5 C C23 N Y N 0 -4.673 -0.159 0.978
33 C10 C C24 N Y N 0 -5.769 0.558 0.54
34 C9 C C25 N Y N 0 -6.608 1.17 1.474
35 C11 C C26 N Y N 0 -7.824 1.984 1.369
36 N2 N N7 N Y N 0 -8.197 2.296 2.586
37 N3 N N8 N Y N 0 -7.309 1.744 3.515
38 C8 C C27 N Y N 0 -6.33 1.05 2.848
39 C7 C C28 N Y N 0 -5.218 0.322 3.264
40 C6 C C29 N Y N 0 -4.408 -0.276 2.342
41 C12 C C30 N Y N 0 -8.506 2.382 0.115
42 C17 C C31 N Y N 0 -7.76 2.651 -1.032
43 C16 C C32 N Y N 0 -8.399 3.021 -2.197
44 C15 C C33 N Y N 0 -9.781 3.124 -2.229
45 F F F1 N N N 0 -10.402 3.486 -3.373
46 C14 C C34 N Y N 0 -10.526 2.857 -1.092
47 C13 C C35 N Y N 0 -9.896 2.482 0.076
48 H28 H H1 N N N 0 4.559 -2.792 -2.009
49 H27 H H2 N N N 0 3.228 -1.608 -1.955
50 H26 H H3 N N N 0 5.511 -0.544 -2.178
51 H25 H H4 N N N 0 4.628 -0.023 -0.722
52 H32 H H5 N N N 0 6.234 1.016 -1.538
53 H31 H H6 N N N 0 8.035 2.682 -1.394
54 H35 H H7 N N N 0 11.064 5.481 -1.136
55 H34 H H8 N N N 0 13.114 5.014 0.189
56 H33 H H9 N N N 0 13.307 2.832 1.362
57 H30 H H10 N N N 0 10.275 0.034 1.126
58 H29 H H11 N N N 0 8.465 -1.624 0.985
59 H24 H H12 N N N 0 6.583 -2.034 1.582
60 H23 H H13 N N N 0 5.241 -0.875 1.427
61 H22 H H14 N N N 0 4.303 -3.089 1.819
62 H21 H H15 N N N 0 5.269 -3.773 0.484
63 H19 H H16 N N N 0 1.436 -1.191 -1.04
64 H20 H H17 N N N 0 1.438 -2.85 -1.684
65 H4 H H19 N N N 0 0.015 -4.413 -1.073
66 H5 H H20 N N N 0 0.14 -4.392 0.712
67 H6 H H21 N N N 0 -2.25 -4.812 -0.635
68 H7 H H22 N N N 0 -2.163 -4.069 0.992
69 H2 H H23 N N N 0 -1.167 -0.82 -0.848
70 H3 H H24 N N N 0 -0.846 -2.057 -2.103
71 H18 H H25 N N N 0 -5.396 -4.268 -2.231
72 H17 H H26 N N N 0 -4.314 -4.839 -0.939
73 H16 H H27 N N N 0 -5.307 -3.384 -0.689
74 H8 H H28 N N N 0 -3.761 -0.426 -0.855
75 H11 H H29 N N N 0 -5.976 0.646 -0.516
76 H1 H H30 N N N 0 -7.375 1.837 4.478
77 H10 H H31 N N N 0 -4.999 0.227 4.317
78 H9 H H32 N N N 0 -3.547 -0.839 2.673
79 H15 H H33 N N N 0 -6.683 2.571 -1.008
80 H14 H H34 N N N 0 -7.822 3.23 -3.086
81 H13 H H35 N N N 0 -11.603 2.939 -1.122
82 H12 H H36 N N N 0 -10.478 2.27 0.961



F8V : Chemical Bonds

Total Number of Bonds: 88
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C34 N7 C N doub 1.32 N Y
2 C34 C33 C C sing 1.39 N Y
3 N7 C31 N C sing 1.33 N Y
4 C29 C30 C C doub 1.38 N Y
5 C29 C28 C C sing 1.4 N Y
6 C30 C25 C C sing 1.39 N Y
7 C23 C24 C C sing 1.53 N N
8 C23 N5 C N sing 1.47 N N
9 O1 C20 O C doub 1.21 N N
10 N3 C8 N C sing 1.37 N Y
11 N3 N2 N N sing 1.4 N Y
12 C24 N4 C N sing 1.47 N N
13 C7 C8 C C doub 1.39 N Y
14 C7 C6 C C sing 1.37 N Y
15 C33 C32 C C doub 1.39 N Y
16 C8 C9 C C sing 1.41 N Y
17 N2 C11 N C doub 1.31 N Y
18 C31 C28 C C sing 1.48 N N
19 C31 N6 C N doub 1.33 N Y
20 C6 C5 C C doub 1.39 N Y
21 C28 C27 C C doub 1.4 N Y
22 C9 C11 C C sing 1.47 N Y
23 C9 C10 C C doub 1.4 N Y
24 C20 N4 C N sing 1.35 N N
25 C20 C19 C C sing 1.51 N N
26 C11 C12 C C sing 1.48 N N
27 C25 N5 C N sing 1.39 N N
28 C25 C26 C C doub 1.39 N Y
29 N4 C21 N C sing 1.47 N N
30 C17 C12 C C doub 1.39 N Y
31 C17 C16 C C sing 1.38 N Y
32 N5 C22 N C sing 1.47 N N
33 C5 C10 C C sing 1.38 N Y
34 C5 N1 C N sing 1.4 N N
35 C2 C1 C C sing 1.54 N N
36 C2 C3 C C sing 1.54 N N
37 C32 N6 C N sing 1.32 N Y
38 C1 N C N sing 1.49 N N
39 C12 C13 C C sing 1.39 N Y
40 C16 C15 C C doub 1.39 N Y
41 N1 C4 N C sing 1.35 N N
42 O C4 O C doub 1.21 N N
43 N C19 N C sing 1.47 N N
44 N C N C sing 1.48 N N
45 C27 C26 C C sing 1.38 N Y
46 C4 C3 C C sing 1.51 N N
47 C21 C22 C C sing 1.53 N N
48 C3 C C C sing 1.54 N N
49 C3 S C S sing 1.81 N N
50 C13 C14 C C doub 1.38 N Y
51 C15 C14 C C sing 1.39 N Y
52 C15 F C F sing 1.35 N N
53 S C18 S C sing 1.81 N N
54 C24 H28 C H sing 1.09 N N
55 C24 H27 C H sing 1.09 N N
56 C23 H26 C H sing 1.09 N N
57 C23 H25 C H sing 1.09 N N
58 C30 H32 C H sing 1.08 N N
59 C29 H31 C H sing 1.08 N N
60 C34 H35 C H sing 1.08 N N
61 C33 H34 C H sing 1.08 N N
62 C32 H33 C H sing 1.08 N N
63 C27 H30 C H sing 1.08 N N
64 C26 H29 C H sing 1.08 N N
65 C22 H24 C H sing 1.09 N N
66 C22 H23 C H sing 1.09 N N
67 C21 H22 C H sing 1.09 N N
68 C21 H21 C H sing 1.09 N N
69 C19 H19 C H sing 1.09 N N
70 C19 H20 C H sing 1.09 N N
71 C1 H4 C H sing 1.09 N N
72 C1 H5 C H sing 1.09 N N
73 C2 H6 C H sing 1.09 N N
74 C2 H7 C H sing 1.09 N N
75 C H2 C H sing 1.09 N N
76 C H3 C H sing 1.09 N N
77 C18 H18 C H sing 1.09 N N
78 C18 H17 C H sing 1.09 N N
79 C18 H16 C H sing 1.09 N N
80 N1 H8 N H sing 0.97 N N
81 C10 H11 C H sing 1.08 N N
82 N3 H1 N H sing 0.97 N N
83 C7 H10 C H sing 1.08 N N
84 C6 H9 C H sing 1.08 N N
85 C17 H15 C H sing 1.08 N N
86 C16 H14 C H sing 1.08 N N
87 C14 H13 C H sing 1.08 N N
88 C13 H12 C H sing 1.08 N N



F8V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
F8V 6cpw Open in New Window Bound ligand 1 1