Chemical Components in the PDB

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0MF : Summary

Code

0MF

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]furan-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]furan-2-carboxamide

Formula

C27 H24 Cl N5 O7

Formal charge

0

Molecular weight

565.962 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5occc5)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)c5ccco5
Canonical SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5occc5)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)c5ccco5

IUPAC InChI

InChI=1S/C27H24ClN5O7/c1-16-24(25(30-40-16)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)23-8-5-13-39-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)

IUPAC InChI key

SFVFADOVSFCYBD-UHFFFAOYSA-N
0MF

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



0MF : 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 1.631 2.516 -1.039
2 C10 C C10 N Y N 0 3.528 1.563 0.083
3 C11 C C11 N Y N 0 4.432 -0.891 -0.37
4 C12 C C12 N Y N 0 -1.62 -2.103 0.032
5 C13 C C13 N Y N 0 -3.4 -0.506 0.263
6 C14 C C14 N Y N 0 -4.259 -1.525 0.654
7 C15 C C15 N Y N 0 3.691 2.75 0.805
8 C16 C C16 N Y N 0 -2.486 -3.118 0.425
9 C17 C C17 N Y N 0 4.454 0.427 0.299
10 C18 C C18 N Y N 0 -3.667 3.099 -0.633
11 C19 C C19 N Y N 0 5.496 -1.542 0.202
12 C2 C C2 N Y N 0 1.791 3.687 -0.319
13 C20 C C20 N N N 0 3.496 -1.386 -1.393
14 C21 C C21 N N N 0 -3.26 1.69 -0.64
15 C22 C C22 N N N 0 0.019 -2.026 -1.668
16 C23 C C23 N N N 0 0.629 -1.751 0.663
17 C24 C C24 N N N 0 1.421 -2.528 -2.028
18 C25 C C25 N N N 0 2.056 -2.242 0.398
19 C26 C C26 N N N 0 5.963 -2.943 -0.098
20 C27 C C27 N N N 0 4.803 4.107 2.409
21 C3 C C3 N Y N 0 -3.822 5.271 -1.077
22 C4 C C4 N Y N 0 2.491 1.455 -0.842
23 C5 C C5 N Y N 0 2.816 3.806 0.6
24 C6 C C6 N Y N 0 -3.14 4.09 -1.411
25 C7 C C7 N Y N 0 -2.079 -0.796 -0.049
26 C8 C C8 N Y N 0 -3.8 -2.826 0.734
27 C9 C C9 N Y N 0 -4.723 4.953 -0.122
28 CL4 CL CL4 N N N 0 -1.914 -4.754 0.526
29 H1 H H1 N N N 0 0.827 2.431 -1.755
30 H10 H H10 N N N 0 -0.016 -0.941 -1.769
31 H11 H H11 N N N 0 -0.713 -2.477 -2.338
32 H12 H H12 N N N 0 0.341 -2.003 1.683
33 H13 H H13 N N N 0 0.586 -0.67 0.53
34 H14 H H14 N N N 0 1.43 -3.618 -2.028
35 H15 H H15 N N N 0 1.701 -2.157 -3.014
36 H16 H H16 N N N 0 2.757 -1.682 1.017
37 H17 H H17 N N N 0 2.128 -3.304 0.635
38 H18 H H18 N N N 0 6.694 -2.917 -0.906
39 H19 H H19 N N N 0 6.422 -3.372 0.793
40 H2 H H2 N N N 0 1.112 4.511 -0.475
41 H20 H H20 N N N 0 5.111 -3.553 -0.398
42 H21 H H21 N N N 0 4.956 4.915 1.694
43 H22 H H22 N N N 0 3.886 4.286 2.969
44 H23 H H23 N N N 0 5.647 4.065 3.097
45 H24 H H24 N N N 0 -4.623 1.091 0.72
46 H3 H H3 N N N 0 -3.654 6.25 -1.501
47 H4 H H4 N N N 0 2.36 0.541 -1.403
48 H5 H H5 N N N 0 2.936 4.722 1.159
49 H6 H H6 N N N 0 -2.352 3.985 -2.143
50 H7 H H7 N N N 0 -1.407 -0.0050 -0.349
51 H8 H H8 N N N 0 -4.471 -3.616 1.039
52 H9 H H9 N N N 0 -5.406 5.642 0.353
53 N28 N N28 N Y N 0 5.469 0.373 1.125
54 N29 N N29 N N N 0 -0.291 -2.399 -0.282
55 N30 N N30 N N N 0 2.369 -2.026 -1.023
56 N31 N N31 N N N 0 -3.865 0.811 0.183
57 N32 N N32 N N N 1 -5.668 -1.216 0.986
58 O33 O O33 N N N 0 -6.397 -2.089 1.422
59 O34 O O34 N N N 0 3.739 -1.216 -2.573
60 O35 O O35 N N N 0 -2.377 1.316 -1.388
61 O36 O O36 N N N -1 -6.099 -0.088 0.824
62 O37 O O37 N Y N 0 -4.63 3.643 0.139
63 O38 O O38 N Y N 0 6.037 -0.69 1.077
64 O39 O O39 N N N 0 4.699 2.865 1.708



0MF : 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 O34 C20 O C doub 1.22 N N
2 C26 C19 C C sing 1.51 N N
3 C27 O39 C O sing 1.43 N N
4 C20 C11 C C sing 1.47 N N
5 C20 N30 C N sing 1.35 N N
6 O39 C15 O C sing 1.36 N N
7 C19 C11 C C doub 1.37 N Y
8 C19 O38 C O sing 1.34 N Y
9 C24 N30 C N sing 1.47 N N
10 C24 C22 C C sing 1.53 N N
11 C11 C17 C C sing 1.48 N Y
12 C6 C3 C C sing 1.4 N Y
13 C6 C18 C C doub 1.37 N Y
14 O38 N28 O N sing 1.21 N Y
15 N30 C25 N C sing 1.47 N N
16 C22 N29 C N sing 1.47 N N
17 O35 C21 O C doub 1.22 N N
18 C3 C9 C C doub 1.35 N Y
19 C17 N28 C N doub 1.31 N Y
20 C17 C10 C C sing 1.48 N N
21 C15 C10 C C doub 1.4 N Y
22 C15 C5 C C sing 1.39 N Y
23 C18 C21 C C sing 1.47 N N
24 C18 O37 C O sing 1.35 N Y
25 C21 N31 C N sing 1.35 N N
26 C10 C4 C C sing 1.39 N Y
27 C5 C2 C C doub 1.38 N Y
28 C25 C23 C C sing 1.53 N N
29 C9 O37 C O sing 1.34 N Y
30 N29 C23 N C sing 1.47 N N
31 N29 C12 N C sing 1.4 N N
32 C7 C12 C C doub 1.39 N Y
33 C7 C13 C C sing 1.39 N Y
34 N31 C13 N C sing 1.4 N N
35 C12 C16 C C sing 1.39 N Y
36 C4 C1 C C doub 1.38 N Y
37 C2 C1 C C sing 1.38 N Y
38 C13 C14 C C doub 1.39 N Y
39 C16 CL4 C CL sing 1.74 N N
40 C16 C8 C C doub 1.38 N Y
41 C14 C8 C C sing 1.38 N Y
42 C14 N32 C N sing 1.48 N N
43 O36 N32 O N sing 1.22 N N
44 N32 O33 N O doub 1.22 N N
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



0MF : Used in PDB Entries

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