Chemical Components in the PDB

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0MH : Summary

Code

0MH

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]thiophene-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]thiophene-2-carboxamide

Formula

C27 H24 Cl N5 O6 S

Formal charge

0

Molecular weight

582.027 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)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)c5cccs5
Canonical SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)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)c5cccs5

IUPAC InChI

InChI=1S/C27H24ClN5O6S/c1-16-24(25(30-39-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-40-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)

IUPAC InChI key

HDEDVIXSWBFUIT-UHFFFAOYSA-N
0MH

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

2012-03-01

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned



0MH : 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 C1 C C1 N Y N 0 -1.582 2.526 1.053
2 C2 C C2 N Y N 0 -1.646 3.708 0.336
3 C3 C C3 N Y N 0 3.956 4.895 1.258
4 C4 C C4 N Y N 0 -2.521 1.537 0.848
5 C5 C C5 N Y N 0 -2.65 3.908 -0.591
6 C6 C C6 N Y N 0 3.292 3.709 1.462
7 C7 C C7 N Y N 0 1.861 -1.064 0.068
8 C8 C C8 N Y N 0 3.419 -3.218 -0.725
9 C9 C C9 N Y N 0 4.924 4.852 0.335
10 C10 C C10 N Y N 0 -3.542 1.729 -0.081
11 C11 C C11 N Y N 0 -4.639 -0.648 0.358
12 C12 C C12 N Y N 0 1.301 -2.33 -0.02
13 C13 C C13 N Y N 0 3.201 -0.877 -0.242
14 C14 C C14 N Y N 0 3.978 -1.958 -0.638
15 C15 C C15 N Y N 0 -3.601 2.923 -0.808
16 C16 C C16 N Y N 0 2.086 -3.409 -0.412
17 C17 C C17 N Y N 0 -4.554 0.67 -0.306
18 C18 C C18 N Y N 0 3.749 2.691 0.673
19 C19 C C19 N Y N 0 -5.748 -1.211 -0.221
20 C20 C C20 N N N 0 -3.749 -1.218 1.384
21 C21 C C21 N N N 0 3.233 1.319 0.672
22 C22 C C22 N N N 0 -0.335 -2.13 1.673
23 C23 C C23 N N N 0 -0.91 -1.801 -0.66
24 C24 C C24 N N N 0 -1.774 -2.522 2.025
25 C25 C C25 N N N 0 -2.373 -2.179 -0.404
26 C26 C C26 N N N 0 -6.325 -2.572 0.072
27 C27 C C27 N N N 0 -4.589 4.364 -2.42
28 N28 N N28 N Y N 0 -5.566 0.699 -1.137
29 N29 N N29 N N N 0 -0.049 -2.522 0.287
30 N30 N N30 N N N 0 -2.675 -1.944 1.016
31 N31 N N31 N N N 0 3.768 0.399 -0.155
32 N32 N N32 N N N 1 5.407 -1.758 -0.968
33 O33 O O33 N N N 0 5.925 -0.669 -0.8
34 O34 O O34 N N N 0 -3.984 -1.033 2.563
35 O35 O O35 N N N 0 2.322 1.011 1.418
36 O36 O O36 N N N -1 6.065 -2.684 -1.409
37 O37 O O37 N Y N 0 -6.216 -0.317 -1.095
38 O38 O O38 N N N 0 -4.589 3.118 -1.719
39 S39 S S39 N Y N 0 5.055 3.29 -0.34
40 CL4 CL CL4 N N N 0 1.388 -4.995 -0.523
41 H1 H H1 N N N 0 -0.791 2.375 1.773
42 H2 H H2 N N N 0 -0.907 4.478 0.502
43 H3 H H3 N N N 0 3.712 5.797 1.8
44 H4 H H4 N N N 0 -2.466 0.614 1.406
45 H5 H H5 N N N 0 -2.695 4.833 -1.147
46 H6 H H6 N N N 0 2.489 3.593 2.175
47 H7 H H7 N N N 0 1.253 -0.224 0.372
48 H8 H H8 N N N 0 4.027 -4.058 -1.029
49 H9 H H9 N N N 0 5.54 5.694 0.054
50 H10 H H10 N N N 0 -0.215 -1.052 1.778
51 H11 H H11 N N N 0 0.356 -2.64 2.345
52 H12 H H12 N N N 0 -0.637 -2.072 -1.679
53 H13 H H13 N N N 0 -0.783 -0.727 -0.522
54 H14 H H14 N N N 0 -1.869 -3.608 2.021
55 H15 H H15 N N N 0 -2.029 -2.133 3.01
56 H16 H H16 N N N 0 -3.024 -1.563 -1.023
57 H17 H H17 N N N 0 -2.526 -3.231 -0.644
58 H18 H H18 N N N 0 -7.055 -2.491 0.877
59 H19 H H19 N N N 0 -6.811 -2.96 -0.823
60 H20 H H20 N N N 0 -5.525 -3.248 0.373
61 H21 H H21 N N N 0 -4.683 5.182 -1.706
62 H22 H H22 N N N 0 -3.655 4.469 -2.973
63 H23 H H23 N N N 0 -5.428 4.39 -3.115
64 H24 H H24 N N N 0 4.546 0.621 -0.69



0MH : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O33 N32 O N doub 1.22 N N
2 C3 C6 C C sing 1.37 N Y
3 C3 C9 C C doub 1.34 N Y
4 C6 C18 C C doub 1.37 N Y
5 C9 S39 C S sing 1.71 N Y
6 N32 O36 N O sing 1.22 N N
7 N32 C14 N C sing 1.48 N N
8 C18 S39 C S sing 1.76 N Y
9 C18 C21 C C sing 1.47 N N
10 N31 C21 N C sing 1.35 N N
11 N31 C13 N C sing 1.4 N N
12 C14 C13 C C doub 1.39 N Y
13 C14 C8 C C sing 1.38 N Y
14 C21 O35 C O doub 1.22 N N
15 C13 C7 C C sing 1.39 N Y
16 C8 C16 C C doub 1.38 N Y
17 C7 C12 C C doub 1.39 N Y
18 C16 C12 C C sing 1.39 N Y
19 C16 CL4 C CL sing 1.74 N N
20 C12 N29 C N sing 1.4 N N
21 C22 N29 C N sing 1.47 N N
22 C22 C24 C C sing 1.53 N N
23 N29 C23 N C sing 1.47 N N
24 C24 N30 C N sing 1.47 N N
25 C23 C25 C C sing 1.53 N N
26 N30 C25 N C sing 1.47 N N
27 N30 C20 N C sing 1.35 N N
28 C20 O34 C O doub 1.22 N N
29 C20 C11 C C sing 1.47 N N
30 C27 O38 C O sing 1.43 N N
31 C5 C2 C C doub 1.38 N Y
32 C5 C15 C C sing 1.39 N Y
33 C2 C1 C C sing 1.38 N Y
34 O38 C15 O C sing 1.36 N N
35 C15 C10 C C doub 1.4 N Y
36 C11 C17 C C sing 1.48 N Y
37 C11 C19 C C doub 1.37 N Y
38 C1 C4 C C doub 1.38 N Y
39 C10 C4 C C sing 1.39 N Y
40 C10 C17 C C sing 1.48 N N
41 C17 N28 C N doub 1.31 N Y
42 C26 C19 C C sing 1.51 N N
43 C19 O37 C O sing 1.33 N Y
44 N28 O37 N O sing 1.21 N Y
45 C1 H1 C H sing 1.08 N N
46 C2 H2 C H sing 1.08 N N
47 C3 H3 C H sing 1.08 N N
48 C4 H4 C H sing 1.08 N N
49 C5 H5 C H sing 1.08 N N
50 C6 H6 C H sing 1.08 N N
51 C7 H7 C H sing 1.08 N N
52 C8 H8 C H sing 1.08 N N
53 C9 H9 C H sing 1.08 N N
54 C22 H10 C H sing 1.09 N N
55 C22 H11 C H sing 1.09 N N
56 C23 H12 C H sing 1.09 N N
57 C23 H13 C H sing 1.09 N N
58 C24 H14 C H sing 1.09 N N
59 C24 H15 C H sing 1.09 N N
60 C25 H16 C H sing 1.09 N N
61 C25 H17 C H sing 1.09 N N
62 C26 H18 C H sing 1.09 N N
63 C26 H19 C H sing 1.09 N N
64 C26 H20 C H sing 1.09 N N
65 C27 H21 C H sing 1.09 N N
66 C27 H22 C H sing 1.09 N N
67 C27 H23 C H sing 1.09 N N
68 N31 H24 N H sing 0.97 N N



0MH : Used in PDB Entries

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