Chemical Components in the PDB

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8XJ : Summary

Code

8XJ

One-letter code

X

Molecule name

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.6 4-fluoranyl-2-(4-fluorophenyl)-~{N}-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

Formula

C31 H24 F2 N4 O3

Formal charge

0

Molecular weight

538.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(c1C)c2c(F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O)NC6(c5ncccn5)CC6
SMILES CACTVS 3.385 CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6
Canonical SMILES CACTVS 3.385 CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6

IUPAC InChI

InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)

IUPAC InChI key

LZAUGCMVNLZVJV-UHFFFAOYSA-N
8XJ

wwPDB Information

Atom count

64 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-17

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned



8XJ : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C20 N Y N 0 7.494 0.724 0.583
2 C11 C C10 N N N 0 6.882 -0.575 1.042
3 C14 C C21 N N N 0 4.577 -0.384 0.274
4 C15 C C4 N Y N 0 2.192 -0.23 -0.421
5 C16 C C3 N Y N 0 3.403 -0.921 -0.447
6 C17 C C2 N Y N 0 3.504 -2.12 -1.155
7 C18 C C1 N Y N 0 2.408 -2.621 -1.828
8 C19 C C5 N Y N 0 1.208 -1.938 -1.81
9 C2 C C14 N N N 0 0.018 -2.49 -2.553
10 C20 C C6 N N N 0 -5.204 -3.639 0.863
11 C21 C C7 N Y N 0 1.092 -0.742 -1.102
12 C23 C C8 N Y N 0 -6.732 2.261 -0.244
13 C24 C C9 N Y N 0 -8.064 2.413 0.077
14 C25 C C22 N Y N 0 -8.732 1.413 0.767
15 C26 C C23 N Y N 0 -8.066 0.255 1.138
16 C27 C C12 N Y N 0 -6.734 0.092 0.823
17 C28 C C24 N Y N 0 -6.055 1.096 0.127
18 C31 C C25 N N N 0 -4.282 -1.384 0.818
19 C32 C C26 N Y N 0 -1.498 1.93 -1.662
20 C33 C C13 N Y N 0 -0.305 1.245 -1.677
21 C34 C C11 N Y N 0 -0.2 -0.014 -1.079
22 C35 C C27 N Y N 0 -1.312 -0.585 -0.467
23 C36 C C28 N Y N 0 -2.617 1.375 -1.049
24 C37 C C29 N Y N 0 -2.519 0.108 -0.453
25 C38 C C30 N Y N 0 -3.859 -0.18 0.095
26 C39 C C31 N Y N 0 -4.632 0.925 -0.218
27 C4 C C15 N Y N 0 7.614 2.39 -0.993
28 C5 C C16 N Y N 0 8.58 3.027 -0.23
29 C6 C C17 N Y N 0 8.97 2.442 0.964
30 C8 C C18 N N N 0 6.859 -0.852 2.547
31 C9 C C19 N N N 0 7.819 -1.626 1.64
32 F1 F F1 N N N 0 -1.22 -1.804 0.109
33 F22 F F2 N N N 0 -10.038 1.567 1.079
34 H41 H H9 N N N 0 -6.216 -0.81 1.112
35 H42 H H7 N N N 0 -6.214 3.039 -0.786
36 H43 H H3 N N N 0 2.107 0.695 0.128
37 H44 H H2 N N N 0 4.441 -2.656 -1.176
38 H45 H H5 N N N 0 -5.994 -3.381 1.568
39 H46 H H11 N N N 0 -0.552 -3.142 -1.892
40 H47 H H13 N N N 0 0.361 -3.058 -3.417
41 H48 H H12 N N N 0 -0.615 -1.667 -2.886
42 H49 H H14 N N N 0 7.286 2.817 -1.929
43 H50 H H15 N N N 0 9.019 3.958 -0.559
44 H51 H H16 N N N 0 9.721 2.91 1.584
45 H52 H H17 N N N 0 7.287 -0.096 3.204
46 H53 H H18 N N N 0 6.0 -1.391 2.946
47 H54 H H20 N N N 0 8.879 -1.378 1.701
48 H55 H H19 N N N 0 7.591 -2.673 1.443
49 H56 H H21 N N N 0 5.838 -1.851 -0.295
50 H57 H H1 N N N 0 2.49 -3.549 -2.374
51 H58 H H6 N N N 0 -5.578 -4.377 0.153
52 H59 H H4 N N N 0 -4.355 -4.055 1.406
53 H60 H H8 N N N 0 -8.588 3.313 -0.209
54 H61 H H22 N N N 0 -8.591 -0.52 1.676
55 H62 H H23 N N N 0 -4.861 -2.398 -0.825
56 H63 H H24 N N N 0 -1.566 2.902 -2.127
57 H64 H H10 N N N 0 0.558 1.684 -2.155
58 N13 N N3 N N N 0 5.747 -1.053 0.249
59 N29 N N4 N N N 0 -4.781 -2.437 0.141
60 N3 N N1 N Y N 0 7.099 1.251 -0.558
61 N7 N N2 N Y N 0 8.41 1.301 1.334
62 O12 O O1 N N N 0 4.487 0.66 0.89
63 O30 O O2 N N N 0 -4.182 -1.433 2.03
64 O40 O O3 N Y N 0 -3.883 1.815 -0.89



8XJ : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C9 C C sing 1.53 N N
2 C8 C11 C C sing 1.53 N N
3 C32 C33 C C doub 1.38 N Y
4 C32 C36 C C sing 1.39 N Y
5 C9 C11 C C sing 1.53 N N
6 C33 C34 C C sing 1.4 N Y
7 O40 C36 O C sing 1.35 N Y
8 O40 C39 O C sing 1.34 N Y
9 C36 C37 C C doub 1.4 N Y
10 C11 N13 C N sing 1.46 N N
11 C11 C10 C C sing 1.51 N N
12 C24 C23 C C doub 1.38 N Y
13 C24 C25 C C sing 1.39 N Y
14 C23 C28 C C sing 1.4 N Y
15 N13 C14 N C sing 1.35 N N
16 O12 C14 O C doub 1.22 N N
17 C14 C16 C C sing 1.48 N N
18 C34 C21 C C sing 1.48 N N
19 C34 C35 C C doub 1.39 N Y
20 C15 C21 C C doub 1.39 N Y
21 C15 C16 C C sing 1.39 N Y
22 N3 C10 N C doub 1.32 N Y
23 N3 C4 N C sing 1.32 N Y
24 C21 C19 C C sing 1.39 N Y
25 C16 C17 C C doub 1.4 N Y
26 C39 C28 C C sing 1.47 N N
27 C39 C38 C C doub 1.38 N Y
28 F22 C25 F C sing 1.35 N N
29 C28 C27 C C doub 1.4 N Y
30 C25 C26 C C doub 1.39 N Y
31 C10 N7 C N sing 1.32 N Y
32 C37 C35 C C sing 1.39 N Y
33 C37 C38 C C sing 1.48 N Y
34 C35 F1 C F sing 1.35 N N
35 C19 C2 C C sing 1.51 N N
36 C19 C18 C C doub 1.38 N Y
37 C17 C18 C C sing 1.38 N Y
38 C4 C5 C C doub 1.39 N Y
39 C38 C31 C C sing 1.47 N N
40 C27 C26 C C sing 1.38 N Y
41 N7 C6 N C doub 1.32 N Y
42 C5 C6 C C sing 1.39 N Y
43 C31 N29 C N sing 1.35 N N
44 C31 O30 C O doub 1.22 N N
45 N29 C20 N C sing 1.46 N N
46 C18 H57 C H sing 1.08 N N
47 C17 H44 C H sing 1.08 N N
48 C15 H43 C H sing 1.08 N N
49 C20 H59 C H sing 1.09 N N
50 C20 H45 C H sing 1.09 N N
51 C20 H58 C H sing 1.09 N N
52 C23 H42 C H sing 1.08 N N
53 C24 H60 C H sing 1.08 N N
54 C27 H41 C H sing 1.08 N N
55 C33 H64 C H sing 1.08 N N
56 C2 H46 C H sing 1.09 N N
57 C2 H48 C H sing 1.09 N N
58 C2 H47 C H sing 1.09 N N
59 C4 H49 C H sing 1.08 N N
60 C5 H50 C H sing 1.08 N N
61 C6 H51 C H sing 1.08 N N
62 C8 H52 C H sing 1.09 N N
63 C8 H53 C H sing 1.09 N N
64 C9 H55 C H sing 1.09 N N
65 C9 H54 C H sing 1.09 N N
66 N13 H56 N H sing 0.97 N N
67 C26 H61 C H sing 1.08 N N
68 N29 H62 N H sing 0.97 N N
69 C32 H63 C H sing 1.08 N N



8XJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8XJ 5pzp Open in New Window Bound ligand 2 1