Chemical Components in the PDB

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6XF : Summary

Code

6XF

One-letter code

X

Molecule name

~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide

Formula

C21 H22 N4 O5

Formal charge

0

Molecular weight

410.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2
SMILES OpenEye OEToolkits 2.0.5 CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O

IUPAC InChI

InChI=1S/C21H22N4O5/c1-14(2)24(20(26)12-15-4-8-17(9-5-15)25(27)28)13-19-22-21(23-30-19)16-6-10-18(29-3)11-7-16/h4-11,14H,12-13H2,1-3H3

IUPAC InChI key

QZJNXTJRNWXSBP-UHFFFAOYSA-N
6XF

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-14

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned



6XF : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 7.259 3.648 -0.717
2 OAS O O1 N N N 0 6.025 3.73 -0.001
3 CAW C C2 N Y N 0 5.28 2.596 0.074
4 CAJ C C3 N Y N 0 4.07 2.606 0.755
5 CAL C C4 N Y N 0 3.312 1.457 0.833
6 CAI C C5 N Y N 0 5.727 1.431 -0.535
7 CAK C C6 N Y N 0 4.973 0.28 -0.462
8 CAX C C7 N Y N 0 3.761 0.285 0.227
9 CBA C C8 N Y N 0 2.947 -0.952 0.308
10 NAR N N1 N Y N 0 1.758 -1.092 0.939
11 NAQ N N2 N Y N 0 3.241 -2.112 -0.221
12 OAT O O2 N Y N 0 2.368 -2.917 0.027
13 CAZ C C9 N Y N 0 1.407 -2.34 0.754
14 CAP C C10 N N N 0 0.153 -3.001 1.266
15 NBC N N3 N N N 0 -0.915 -2.858 0.273
16 CBB C C11 N N N 0 -1.093 -3.877 -0.763
17 CAC C C12 N N N 0 0.133 -3.894 -1.679
18 CAB C C13 N N N 0 -1.258 -5.249 -0.106
19 CAU C C14 N N N 0 -1.733 -1.787 0.314
20 OAD O O3 N N N 0 -1.529 -0.898 1.113
21 CAO C C15 N N N 0 -2.901 -1.696 -0.634
22 CAV C C16 N Y N 0 -3.583 -0.363 -0.463
23 CAG C C17 N Y N 0 -4.607 -0.223 0.455
24 CAM C C18 N Y N 0 -5.233 1.0 0.611
25 CAY C C19 N Y N 0 -4.834 2.083 -0.15
26 NBD N N4 N N N 1 -5.504 3.392 0.018
27 OAF O O4 N N N -1 -6.406 3.515 0.826
28 OAE O O5 N N N 0 -5.153 4.346 -0.653
29 CAN C C20 N Y N 0 -3.809 1.943 -1.067
30 CAH C C21 N Y N 0 -3.181 0.721 -1.221
31 H1 H H1 N N N 0 7.062 3.359 -1.749
32 H2 H H2 N N N 0 7.753 4.62 -0.7
33 H3 H H3 N N N 0 7.903 2.905 -0.248
34 H4 H H4 N N N 0 3.722 3.515 1.225
35 H5 H H5 N N N 0 2.371 1.466 1.364
36 H6 H H6 N N N 0 6.666 1.428 -1.068
37 H7 H H7 N N N 0 5.321 -0.626 -0.936
38 H8 H H8 N N N 0 0.346 -4.06 1.441
39 H9 H H9 N N N 0 -0.153 -2.528 2.199
40 H10 H H10 N N N 0 -1.982 -3.647 -1.351
41 H11 H H11 N N N 0 1.0 -4.241 -1.117
42 H12 H H12 N N N 0 -0.049 -4.566 -2.517
43 H13 H H13 N N N 0 0.32 -2.888 -2.053
44 H14 H H14 N N N 0 -2.07 -5.209 0.62
45 H15 H H15 N N N 0 -1.49 -5.992 -0.869
46 H16 H H16 N N N 0 -0.332 -5.524 0.398
47 H17 H H17 N N N 0 -2.546 -1.793 -1.66
48 H18 H H18 N N N 0 -3.609 -2.496 -0.417
49 H19 H H19 N N N 0 -4.919 -1.069 1.049
50 H20 H H20 N N N 0 -6.033 1.109 1.328
51 H21 H H21 N N N 0 -3.498 2.789 -1.662
52 H22 H H22 N N N 0 -2.378 0.613 -1.935



6XF : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAO CAU C C sing 1.51 N N
2 CAO CAV C C sing 1.51 N N
3 CAB CBB C C sing 1.53 N N
4 CAG CAV C C doub 1.38 N Y
5 CAG CAM C C sing 1.38 N Y
6 OAD CAU O C doub 1.21 N N
7 CAU NBC C N sing 1.35 N N
8 CAV CAH C C sing 1.38 N Y
9 CAM CAY C C doub 1.38 N Y
10 NBC CBB N C sing 1.46 N N
11 NBC CAP N C sing 1.47 N N
12 CBB CAC C C sing 1.53 N N
13 CAH CAN C C doub 1.38 N Y
14 CAP CAZ C C sing 1.51 N N
15 CAY CAN C C sing 1.38 N Y
16 CAY NBD C N sing 1.48 N N
17 NBD OAF N O sing 1.22 N N
18 NBD OAE N O doub 1.22 N N
19 CAZ OAT C O sing 1.34 N Y
20 CAZ NAR C N doub 1.31 N Y
21 OAT NAQ O N sing 1.21 N Y
22 NAR CBA N C sing 1.35 N Y
23 NAQ CBA N C doub 1.31 N Y
24 CBA CAX C C sing 1.48 N N
25 CAX CAK C C doub 1.39 N Y
26 CAX CAL C C sing 1.39 N Y
27 CAK CAI C C sing 1.38 N Y
28 CAL CAJ C C doub 1.38 N Y
29 CAI CAW C C doub 1.39 N Y
30 CAJ CAW C C sing 1.39 N Y
31 CAW OAS C O sing 1.36 N N
32 OAS CAA O C sing 1.43 N N
33 CAA H1 C H sing 1.09 N N
34 CAA H2 C H sing 1.09 N N
35 CAA H3 C H sing 1.09 N N
36 CAJ H4 C H sing 1.08 N N
37 CAL H5 C H sing 1.08 N N
38 CAI H6 C H sing 1.08 N N
39 CAK H7 C H sing 1.08 N N
40 CAP H8 C H sing 1.09 N N
41 CAP H9 C H sing 1.09 N N
42 CBB H10 C H sing 1.09 N N
43 CAC H11 C H sing 1.09 N N
44 CAC H12 C H sing 1.09 N N
45 CAC H13 C H sing 1.09 N N
46 CAB H14 C H sing 1.09 N N
47 CAB H15 C H sing 1.09 N N
48 CAB H16 C H sing 1.09 N N
49 CAO H17 C H sing 1.09 N N
50 CAO H18 C H sing 1.09 N N
51 CAG H19 C H sing 1.08 N N
52 CAM H20 C H sing 1.08 N N
53 CAN H21 C H sing 1.08 N N
54 CAH H22 C H sing 1.08 N N



6XF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6XF 5li6 Open in New Window Bound ligand 2 1