Chemical Components in the PDB

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0MS : Summary

Code

0MS

One-letter code

X

Molecule name

[4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

Formula

C21 H20 Br Cl N4 O2

Formal charge

0

Molecular weight

475.766 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br
Canonical SMILES CACTVS 3.370 Cc1onc(c2ccccc2Cl)c1C(=O)N3CCN(CC3)c4ncc(Br)cc4C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(cnc1N2CCN(CC2)C(=O)c3c(onc3c4ccccc4Cl)C)Br

IUPAC InChI

InChI=1S/C21H20BrClN4O2/c1-13-11-15(22)12-24-20(13)26-7-9-27(10-8-26)21(28)18-14(2)29-25-19(18)16-5-3-4-6-17(16)23/h3-6,11-12H,7-10H2,1-2H3

IUPAC InChI key

FJRSKYVUWHZUJT-UHFFFAOYSA-N
0MS

wwPDB Information

Atom count

49 (29 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



0MS : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 BR2 BR BR2 N N N 0 6.399 0.89 -0.129
2 C1 C C1 N Y N 0 -2.424 2.609 2.462
3 C10 C C10 N Y N 0 -2.83 2.591 -0.281
4 C11 C C11 N Y N 0 4.707 0.045 -0.098
5 C12 C C12 N Y N 0 -4.107 0.456 -0.118
6 C13 C C13 N Y N 0 -4.886 -1.547 -0.711
7 C14 C C14 N Y N 0 2.239 -1.103 -0.021
8 C15 C C15 N N N 0 -2.983 -1.678 1.002
9 C16 C C16 N N N 0 0.0040 -0.877 -0.734
10 C17 C C17 N N N 0 0.534 -1.864 1.417
11 C18 C C18 N N N 0 -1.328 -1.63 -0.808
12 C19 C C19 N N N 0 -0.777 -2.658 1.431
13 C2 C C2 N Y N 0 -1.918 3.629 1.676
14 C20 C C20 N N N 0 3.084 -3.21 -1.105
15 C21 C C21 N N N 0 -5.176 -3.015 -0.893
16 C3 C C3 N Y N 0 -3.134 1.576 1.885
17 C4 C C4 N Y N 0 -2.12 3.62 0.308
18 C5 C C5 N Y N 0 4.554 -1.237 -0.609
19 C6 C C6 N Y N 0 3.611 0.697 0.434
20 C7 C C7 N Y N 0 -3.346 1.563 0.508
21 C8 C C8 N Y N 0 -3.938 -0.994 0.112
22 C9 C C9 N Y N 0 3.299 -1.819 -0.567
23 CL2 CL CL2 N N N 0 -3.083 2.581 -1.998
24 H1 H H1 N N N 0 -2.26 2.619 3.53
25 H10 H H10 N N N 0 1.297 -2.412 1.969
26 H11 H H11 N N N 0 -2.083 -0.995 -1.271
27 H12 H H12 N N N 0 -1.203 -2.539 -1.396
28 H13 H H13 N N N 0 -0.597 -3.668 1.061
29 H14 H H14 N N N 0 -1.167 -2.703 2.448
30 H15 H H15 N N N 0 3.147 -3.929 -0.288
31 H16 H H16 N N N 0 2.1 -3.272 -1.569
32 H17 H H17 N N N 0 3.85 -3.435 -1.847
33 H18 H H18 N N N 0 -5.933 -3.327 -0.174
34 H19 H H19 N N N 0 -5.542 -3.19 -1.905
35 H2 H H2 N N N 0 -1.363 4.435 2.133
36 H20 H H20 N N N 0 -4.264 -3.589 -0.732
37 H3 H H3 N N N 0 -3.525 0.779 2.5
38 H4 H H4 N N N 0 -1.723 4.419 -0.3
39 H5 H H5 N N N 0 5.395 -1.77 -1.027
40 H6 H H6 N N N 0 3.725 1.695 0.829
41 H7 H H7 N N N 0 0.383 -0.709 -1.742
42 H8 H H8 N N N 0 -0.147 0.082 -0.238
43 H9 H H9 N N N 0 0.375 -0.892 1.883
44 N22 N N22 N Y N 0 2.424 0.12 0.452
45 N23 N N23 N Y N 0 -5.075 0.551 -0.994
46 N24 N N24 N N N 0 0.973 -1.676 0.028
47 N25 N N25 N N N 0 -1.745 -1.977 0.56
48 O26 O O26 N N N 0 -3.311 -1.972 2.135
49 O27 O O27 N Y N 0 -5.501 -0.53 -1.32



0MS : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR2 C11 BR C sing 1.8915205 N N
2 C11 C5 C C doub 1.3885438 N Y
3 C11 C6 C C sing 1.3817902 N Y
4 C5 C9 C C sing 1.3840206 N Y
5 C6 N22 C N doub 1.3199326 N Y
6 C9 C20 C C sing 1.5068344 N N
7 C9 C14 C C doub 1.390817 N Y
8 N22 C14 N C sing 1.3242669 N Y
9 C14 N24 C N sing 1.3904985 N N
10 N24 C17 N C sing 1.4688042 N N
11 N24 C16 N C sing 1.4690154 N N
12 C17 C19 C C sing 1.5327599 N N
13 C19 N25 C N sing 1.4694985 N N
14 C16 C18 C C sing 1.5318972 N N
15 N25 C18 N C sing 1.4716393 N N
16 N25 C15 N C sing 1.3481132 N N
17 C15 O26 C O doub 1.2156105 N N
18 C15 C8 C C sing 1.4737642 N N
19 C2 C4 C C doub 1.3828626 N Y
20 C2 C1 C C sing 1.3835577 N Y
21 C4 C10 C C sing 1.3819776 N Y
22 C1 C3 C C doub 1.3798978 N Y
23 C10 CL2 C CL sing 1.7355685 N N
24 C10 C7 C C doub 1.3948337 N Y
25 C8 C12 C C sing 1.477823 N Y
26 C8 C13 C C doub 1.3718024 N Y
27 C3 C7 C C sing 1.3932846 N Y
28 C7 C12 C C sing 1.4820411 N N
29 C12 N23 C N doub 1.3089786 N Y
30 C13 C21 C C sing 1.5073978 N N
31 C13 O27 C O sing 1.3354381 N Y
32 N23 O27 N O sing 1.2067779 N Y
33 C1 H1 C H sing 1.0805646 N N
34 C2 H2 C H sing 1.080051 N N
35 C3 H3 C H sing 1.0799607 N N
36 C4 H4 C H sing 1.0796639 N N
37 C5 H5 C H sing 1.0798583 N N
38 C6 H6 C H sing 1.0793632 N N
39 C16 H7 C H sing 1.0899216 N N
40 C16 H8 C H sing 1.0901825 N N
41 C17 H9 C H sing 1.0895967 N N
42 C17 H10 C H sing 1.0895765 N N
43 C18 H11 C H sing 1.0897794 N N
44 C18 H12 C H sing 1.0897936 N N
45 C19 H13 C H sing 1.0905962 N N
46 C19 H14 C H sing 1.090144 N N
47 C20 H15 C H sing 1.0901463 N N
48 C20 H16 C H sing 1.089677 N N
49 C20 H17 C H sing 1.0899289 N N
50 C21 H18 C H sing 1.0896578 N N
51 C21 H19 C H sing 1.0902866 N N
52 C21 H20 C H sing 1.08956 N N



0MS : Used in PDB Entries

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