Chemical Components in the PDB

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0MR : Summary

Code

0MR

One-letter code

X

Molecule name

N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide

Formula

C28 H25 Cl N6 O6

Formal charge

0

Molecular weight

576.988 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5
Canonical SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4cc(c(cc4Cl)[N+](=O)[O-])NC(=O)c5ccccn5

IUPAC InChI

InChI=1S/C28H25ClN6O6/c1-17-25(26(32-41-17)18-7-3-4-9-24(18)40-2)28(37)34-13-11-33(12-14-34)22-16-21(23(35(38)39)15-19(22)29)31-27(36)20-8-5-6-10-30-20/h3-10,15-16H,11-14H2,1-2H3,(H,31,36)

IUPAC InChI key

QSXDDWUUADOGGK-UHFFFAOYSA-N
0MR

wwPDB Information

Atom count

66 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-05

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned



0MR : Atoms of Molecule

Total Number of Atoms: 66
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.544 2.53 0.997
2 C10 C C10 N Y N 0 5.255 4.312 -0.303
3 C11 C C11 N Y N 0 -3.504 1.692 -0.109
4 C12 C C12 N Y N 0 -4.57 -0.689 0.379
5 C13 C C13 N Y N 0 1.386 -2.312 -0.016
6 C14 C C14 N Y N 0 3.266 -0.841 -0.277
7 C15 C C15 N Y N 0 4.053 -1.92 -0.661
8 C16 C C16 N Y N 0 -3.582 2.873 -0.855
9 C17 C C17 N Y N 0 2.179 -3.388 -0.396
10 C18 C C18 N Y N 0 -4.505 0.618 -0.309
11 C19 C C19 N Y N 0 3.787 2.762 0.573
12 C2 C C2 N Y N 0 -1.627 3.699 0.26
13 C20 C C20 N Y N 0 -5.677 -1.274 -0.183
14 C21 C C21 N N N 0 -3.667 -1.232 1.407
15 C22 C C22 N N N 0 3.281 1.37 0.599
16 C23 C C23 N N N 0 -0.24 -2.101 1.685
17 C24 C C24 N N N 0 -0.837 -1.817 -0.648
18 C25 C C25 N N N 0 -1.672 -2.503 2.054
19 C26 C C26 N N N 0 -2.293 -2.208 -0.375
20 C27 C C27 N N N 0 -6.236 -2.636 0.138
21 C28 C C28 N N N 0 -4.597 4.275 -2.484
22 C3 C C3 N Y N 0 3.709 5.016 1.382
23 C4 C C4 N Y N 0 4.741 5.313 0.506
24 C5 C C5 N Y N 0 -2.474 1.527 0.815
25 C6 C C6 N Y N 0 -2.64 3.872 -0.663
26 C7 C C7 N Y N 0 3.226 3.717 1.418
27 C8 C C8 N Y N 0 1.931 -1.037 0.046
28 C9 C C9 N Y N 0 3.508 -3.188 -0.723
29 CL4 CL CL4 N N N 0 1.498 -4.983 -0.475
30 H1 H H1 N N N 0 -0.746 2.4 1.713
31 H10 H H10 N N N 0 6.059 4.54 -0.987
32 H11 H H11 N N N 0 -0.132 -1.02 1.771
33 H12 H H12 N N N 0 0.461 -2.592 2.36
34 H13 H H13 N N N 0 -0.568 -2.103 -1.665
35 H14 H H14 N N N 0 -0.72 -0.74 -0.53
36 H15 H H15 N N N 0 -1.755 -3.59 2.07
37 H16 H H16 N N N 0 -1.924 -2.1 3.035
38 H17 H H17 N N N 0 -2.956 -1.61 -1.0
39 H18 H H18 N N N 0 -2.437 -3.265 -0.596
40 H19 H H19 N N N 0 -6.962 -2.55 0.947
41 H2 H H2 N N N 0 -0.895 4.48 0.408
42 H20 H H20 N N N 0 -6.726 -3.045 -0.746
43 H21 H H21 N N N 0 -5.427 -3.298 0.444
44 H22 H H22 N N N 0 -4.695 5.104 -1.783
45 H23 H H23 N N N 0 -3.669 4.381 -3.045
46 H24 H H24 N N N 0 -5.442 4.28 -3.173
47 H25 H H25 N N N 0 4.591 0.664 -0.761
48 H3 H H3 N N N 0 3.294 5.777 2.025
49 H4 H H4 N N N 0 5.14 6.315 0.453
50 H5 H H5 N N N 0 -2.404 0.614 1.388
51 H6 H H6 N N N 0 -2.699 4.786 -1.234
52 H7 H H7 N N N 0 2.426 3.449 2.093
53 H8 H H8 N N N 0 1.317 -0.199 0.34
54 H9 H H9 N N N 0 4.12 -4.024 -1.026
55 N29 N N29 N Y N 0 4.778 3.087 -0.248
56 N30 N N30 N Y N 0 -5.523 0.622 -1.132
57 N31 N N31 N N N 0 0.04 -2.513 0.303
58 N32 N N32 N N N 0 -2.587 -1.952 1.043
59 N33 N N33 N N N 0 3.82 0.442 -0.216
60 N34 N N34 N N N 1 5.476 -1.71 -1.011
61 O35 O O35 N N N -1 6.14 -2.634 -1.445
62 O36 O O36 N N N 0 -3.895 -1.03 2.585
63 O37 O O37 N N N 0 2.381 1.065 1.356
64 O38 O O38 N N N 0 5.984 -0.612 -0.865
65 O39 O O39 N Y N 0 -6.162 -0.4 -1.068
66 O40 O O40 N N N 0 -4.578 3.042 -1.762



0MR : Chemical Bonds

Total Number of Bonds: 70
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C4 C C doub 1.39 N Y
2 C10 N29 C N sing 1.32 N Y
3 O35 N34 O N sing 1.22 N N
4 O38 N34 O N doub 1.22 N N
5 C4 C3 C C sing 1.39 N Y
6 N34 C15 N C sing 1.48 N N
7 N29 C19 N C doub 1.33 N Y
8 C3 C7 C C doub 1.39 N Y
9 C19 C7 C C sing 1.39 N Y
10 C19 C22 C C sing 1.48 N N
11 C15 C9 C C doub 1.38 N Y
12 C15 C14 C C sing 1.39 N Y
13 N33 C14 N C sing 1.4 N N
14 N33 C22 N C sing 1.35 N N
15 C9 C17 C C sing 1.38 N Y
16 C14 C8 C C doub 1.39 N Y
17 C22 O37 C O doub 1.21 N N
18 C17 CL4 C CL sing 1.74 N N
19 C17 C13 C C doub 1.39 N Y
20 C8 C13 C C sing 1.39 N Y
21 C13 N31 C N sing 1.4 N N
22 C23 N31 C N sing 1.47 N N
23 C23 C25 C C sing 1.53 N N
24 N31 C24 N C sing 1.47 N N
25 C25 N32 C N sing 1.47 N N
26 C24 C26 C C sing 1.53 N N
27 N32 C26 N C sing 1.47 N N
28 N32 C21 N C sing 1.35 N N
29 C21 O36 C O doub 1.22 N N
30 C21 C12 C C sing 1.47 N N
31 C28 O40 C O sing 1.43 N N
32 C6 C2 C C doub 1.38 N Y
33 C6 C16 C C sing 1.39 N Y
34 C2 C1 C C sing 1.38 N Y
35 O40 C16 O C sing 1.36 N N
36 C16 C11 C C doub 1.4 N Y
37 C1 C5 C C doub 1.38 N Y
38 C12 C18 C C sing 1.48 N Y
39 C12 C20 C C doub 1.37 N Y
40 C11 C5 C C sing 1.39 N Y
41 C11 C18 C C sing 1.48 N N
42 C18 N30 C N doub 1.31 N Y
43 C20 C27 C C sing 1.51 N N
44 C20 O39 C O sing 1.34 N Y
45 N30 O39 N O sing 1.21 N Y
46 C1 H1 C H sing 1.08 N N
47 C2 H2 C H sing 1.08 N N
48 C3 H3 C H sing 1.08 N N
49 C4 H4 C H sing 1.08 N N
50 C5 H5 C H sing 1.08 N N
51 C6 H6 C H sing 1.08 N N
52 C7 H7 C H sing 1.08 N N
53 C8 H8 C H sing 1.08 N N
54 C9 H9 C H sing 1.08 N N
55 C10 H10 C H sing 1.08 N N
56 C23 H11 C H sing 1.09 N N
57 C23 H12 C H sing 1.09 N N
58 C24 H13 C H sing 1.09 N N
59 C24 H14 C H sing 1.09 N N
60 C25 H15 C H sing 1.09 N N
61 C25 H16 C H sing 1.09 N N
62 C26 H17 C H sing 1.09 N N
63 C26 H18 C H sing 1.09 N N
64 C27 H19 C H sing 1.09 N N
65 C27 H20 C H sing 1.09 N N
66 C27 H21 C H sing 1.09 N N
67 C28 H22 C H sing 1.09 N N
68 C28 H23 C H sing 1.09 N N
69 C28 H24 C H sing 1.09 N N
70 N33 H25 N H sing 0.97 N N



0MR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0MR 4dyn Open in New Window Bound ligand 2 1