Chemical Components in the PDB

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0SS : Summary

Code

0SS

One-letter code

X

Molecule name

N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide
OpenEye OEToolkits 1.7.6 N-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-4-[2-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]ethyl]piperazine-1-carboxamide

Formula

C36 H49 N9 O2

Formal charge

0

Molecular weight

639.833 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC5
SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C

IUPAC InChI

InChI=1S/C36H49N9O2/c1-25-9-13-27(14-10-25)44-31(23-29(40-44)35(3,4)5)38-33(46)37-17-18-42-19-21-43(22-20-42)34(47)39-32-24-30(36(6,7)8)41-45(32)28-15-11-26(2)12-16-28/h9-16,23-24H,17-22H2,1-8H3,(H,39,47)(H2,37,38,46)

IUPAC InChI key

DWTWTHMDBSOYDZ-UHFFFAOYSA-N
0SS

wwPDB Information

Atom count

96 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned



0SS : Atoms of Molecule

Total Number of Atoms: 96
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O31 O O31 N N N 0 4.386 -1.326 0.869
2 C29 C C29 N N N 0 4.387 -0.226 0.352
3 N30 N N30 N N N 0 5.549 0.333 -0.042
4 C32 C C32 N Y N 0 6.75 -0.352 0.143
5 N35 N N35 N Y N 0 7.991 0.091 -0.199
6 C41 C C41 N Y N 0 8.292 1.319 -0.802
7 C46 C C46 N Y N 0 7.413 1.877 -1.722
8 C45 C C45 N Y N 0 7.713 3.087 -2.315
9 C44 C C44 N Y N 0 8.886 3.745 -1.994
10 C47 C C47 N N N 0 9.21 5.066 -2.643
11 C43 C C43 N Y N 0 9.763 3.193 -1.078
12 C42 C C42 N Y N 0 9.466 1.985 -0.477
13 N36 N N36 N Y N 0 8.913 -0.901 0.16
14 C34 C C34 N Y N 0 8.259 -1.899 0.696
15 C37 C C37 N N N 0 8.87 -3.173 1.22
16 C40 C C40 N N N 0 8.253 -3.514 2.577
17 C39 C C39 N N N 0 8.599 -4.312 0.235
18 C38 C C38 N N N 0 10.38 -2.985 1.379
19 C33 C C33 N Y N 0 6.897 -1.583 0.706
20 N28 N N28 N N N 0 3.226 0.433 0.167
21 C27 C C27 N N N 0 1.963 -0.176 0.59
22 C26 C C26 N N N 0 0.807 0.772 0.269
23 N24 N N24 N N N 0 -0.46 0.161 0.693
24 C23 C C23 N N N 0 -1.562 1.13 0.621
25 C21 C C21 N N N 0 -2.822 0.513 1.238
26 C25 C C25 N N N 0 -0.755 -1.041 -0.098
27 C22 C C22 N N N 0 -1.982 -1.747 0.49
28 N19 N N19 N N N 0 -3.082 -0.776 0.578
29 C18 C C18 N N N 0 -4.297 -1.058 0.068
30 O20 O O20 N N N 0 -4.47 -2.087 -0.556
31 N17 N N17 N N N 0 -5.321 -0.201 0.251
32 C10 C C10 N Y N 0 -6.602 -0.541 -0.183
33 C12 C C12 N Y N 0 -6.961 -1.699 -0.802
34 C11 C C11 N Y N 0 -8.332 -1.637 -1.066
35 C13 C C13 N N N 0 -9.149 -2.708 -1.742
36 C16 C C16 N N N 0 -10.495 -2.126 -2.178
37 C15 C C15 N N N 0 -8.395 -3.225 -2.97
38 C14 C C14 N N N 0 -9.384 -3.862 -0.766
39 N9 N N9 N Y N 0 -8.788 -0.491 -0.627
40 N8 N N8 N Y N 0 -7.723 0.22 -0.06
41 C4 C C4 N Y N 0 -7.797 1.493 0.522
42 C2 C C2 N Y N 0 -8.663 2.446 0.0030
43 C6 C C6 N Y N 0 -7.008 1.802 1.622
44 C5 C C5 N Y N 0 -7.083 3.057 2.193
45 C3 C C3 N Y N 0 -7.943 4.006 1.671
46 C7 C C7 N N N 0 -8.022 5.375 2.296
47 C1 C C1 N Y N 0 -8.734 3.7 0.579
48 H1 H H1 N N N 0 5.55 1.21 -0.455
49 H2 H H2 N N N 0 6.497 1.363 -1.974
50 H3 H H3 N N N 0 7.03 3.521 -3.031
51 H4 H H4 N N N 0 8.804 5.877 -2.038
52 H5 H H5 N N N 0 10.291 5.177 -2.72
53 H6 H H6 N N N 0 8.769 5.099 -3.639
54 H7 H H7 N N N 0 10.678 3.708 -0.829
55 H8 H H8 N N N 0 10.149 1.556 0.241
56 H9 H H9 N N N 0 7.177 -3.648 2.464
57 H10 H H10 N N N 0 8.695 -4.436 2.956
58 H11 H H11 N N N 0 8.446 -2.703 3.279
59 H12 H H12 N N N 0 9.039 -4.069 -0.732
60 H13 H H13 N N N 0 9.042 -5.233 0.614
61 H14 H H14 N N N 0 7.523 -4.446 0.121
62 H15 H H15 N N N 0 10.574 -2.174 2.081
63 H16 H H16 N N N 0 10.823 -3.906 1.758
64 H17 H H17 N N N 0 10.821 -2.742 0.412
65 H18 H H18 N N N 0 6.102 -2.206 1.089
66 H19 H H19 N N N 0 3.227 1.311 -0.245
67 H20 H H20 N N N 0 1.819 -1.118 0.06
68 H21 H H21 N N N 0 1.992 -0.365 1.663
69 H22 H H22 N N N 0 0.951 1.714 0.799
70 H23 H H23 N N N 0 0.778 0.961 -0.804
71 H25 H H25 N N N 0 -1.291 2.031 1.171
72 H26 H H26 N N N 0 -1.755 1.385 -0.421
73 H27 H H27 N N N 0 -2.666 0.353 2.305
74 H28 H H28 N N N 0 -3.669 1.182 1.088
75 H29 H H29 N N N 0 -0.96 -0.756 -1.13
76 H30 H H30 N N N 0 0.101 -1.714 -0.07
77 H31 H H31 N N N 0 -2.274 -2.573 -0.158
78 H32 H H32 N N N 0 -1.744 -2.127 1.483
79 H33 H H33 N N N 0 -5.167 0.653 0.684
80 H34 H H34 N N N 0 -6.304 -2.521 -1.045
81 H35 H H35 N N N 0 -11.031 -1.758 -1.303
82 H36 H H36 N N N 0 -10.326 -1.304 -2.873
83 H37 H H37 N N N 0 -11.085 -2.901 -2.667
84 H38 H H38 N N N 0 -8.986 -4.0 -3.459
85 H39 H H39 N N N 0 -8.227 -2.403 -3.665
86 H40 H H40 N N N 0 -7.437 -3.64 -2.659
87 H41 H H41 N N N 0 -9.921 -3.494 0.109
88 H42 H H42 N N N 0 -9.975 -4.637 -1.255
89 H43 H H43 N N N 0 -8.426 -4.278 -0.455
90 H44 H H44 N N N 0 -9.281 2.207 -0.85
91 H45 H H45 N N N 0 -6.337 1.061 2.031
92 H46 H H46 N N N 0 -6.47 3.298 3.049
93 H47 H H47 N N N 0 -7.296 6.034 1.821
94 H48 H H48 N N N 0 -9.025 5.779 2.159
95 H49 H H49 N N N 0 -7.802 5.301 3.361
96 H50 H H50 N N N 0 -9.407 4.441 0.175



0SS : Chemical Bonds

Total Number of Bonds: 100
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C13 C C sing 1.53 N N
2 C16 C13 C C sing 1.53 N N
3 C13 C14 C C sing 1.53 N N
4 C13 C11 C C sing 1.51 N N
5 N9 C11 N C doub 1.31 N Y
6 N9 N8 N N sing 1.4 N Y
7 C11 C12 C C sing 1.4 N Y
8 C6 C5 C C doub 1.38 N Y
9 C6 C4 C C sing 1.39 N Y
10 C5 C3 C C sing 1.38 N Y
11 N8 C4 N C sing 1.4 N N
12 N8 C10 N C sing 1.36 N Y
13 C4 C2 C C doub 1.39 N Y
14 C3 C7 C C sing 1.51 N N
15 C3 C1 C C doub 1.38 N Y
16 C12 C10 C C doub 1.36 N Y
17 C2 C1 C C sing 1.38 N Y
18 C10 N17 C N sing 1.39 N N
19 O20 C18 O C doub 1.22 N N
20 N17 C18 N C sing 1.35 N N
21 C18 N19 C N sing 1.35 N N
22 N19 C21 N C sing 1.47 N N
23 N19 C22 N C sing 1.47 N N
24 C21 C23 C C sing 1.53 N N
25 C23 N24 C N sing 1.47 N N
26 C22 C25 C C sing 1.53 N N
27 C25 N24 C N sing 1.47 N N
28 N24 C26 N C sing 1.47 N N
29 C26 C27 C C sing 1.53 N N
30 C27 N28 C N sing 1.46 N N
31 N28 C29 N C sing 1.35 N N
32 O31 C29 O C doub 1.22 N N
33 C29 N30 C N sing 1.35 N N
34 N30 C32 N C sing 1.39 N N
35 C46 C45 C C doub 1.38 N Y
36 C46 C41 C C sing 1.39 N Y
37 C45 C44 C C sing 1.38 N Y
38 C32 C33 C C doub 1.36 N Y
39 C32 N35 C N sing 1.36 N Y
40 C33 C34 C C sing 1.4 N Y
41 N35 C41 N C sing 1.4 N N
42 N35 N36 N N sing 1.4 N Y
43 C41 C42 C C doub 1.39 N Y
44 C40 C37 C C sing 1.53 N N
45 C44 C47 C C sing 1.51 N N
46 C44 C43 C C doub 1.38 N Y
47 C34 N36 C N doub 1.31 N Y
48 C34 C37 C C sing 1.51 N N
49 C37 C39 C C sing 1.53 N N
50 C37 C38 C C sing 1.53 N N
51 C42 C43 C C sing 1.38 N Y
52 N30 H1 N H sing 0.97 N N
53 C46 H2 C H sing 1.08 N N
54 C45 H3 C H sing 1.08 N N
55 C47 H4 C H sing 1.09 N N
56 C47 H5 C H sing 1.09 N N
57 C47 H6 C H sing 1.09 N N
58 C43 H7 C H sing 1.08 N N
59 C42 H8 C H sing 1.08 N N
60 C40 H9 C H sing 1.09 N N
61 C40 H10 C H sing 1.09 N N
62 C40 H11 C H sing 1.09 N N
63 C39 H12 C H sing 1.09 N N
64 C39 H13 C H sing 1.09 N N
65 C39 H14 C H sing 1.09 N N
66 C38 H15 C H sing 1.09 N N
67 C38 H16 C H sing 1.09 N N
68 C38 H17 C H sing 1.09 N N
69 C33 H18 C H sing 1.08 N N
70 N28 H19 N H sing 0.97 N N
71 C27 H20 C H sing 1.09 N N
72 C27 H21 C H sing 1.09 N N
73 C26 H22 C H sing 1.09 N N
74 C26 H23 C H sing 1.09 N N
75 C23 H25 C H sing 1.09 N N
76 C23 H26 C H sing 1.09 N N
77 C21 H27 C H sing 1.09 N N
78 C21 H28 C H sing 1.09 N N
79 C25 H29 C H sing 1.09 N N
80 C25 H30 C H sing 1.09 N N
81 C22 H31 C H sing 1.09 N N
82 C22 H32 C H sing 1.09 N N
83 N17 H33 N H sing 0.97 N N
84 C12 H34 C H sing 1.08 N N
85 C16 H35 C H sing 1.09 N N
86 C16 H36 C H sing 1.09 N N
87 C16 H37 C H sing 1.09 N N
88 C15 H38 C H sing 1.09 N N
89 C15 H39 C H sing 1.09 N N
90 C15 H40 C H sing 1.09 N N
91 C14 H41 C H sing 1.09 N N
92 C14 H42 C H sing 1.09 N N
93 C14 H43 C H sing 1.09 N N
94 C2 H44 C H sing 1.08 N N
95 C6 H45 C H sing 1.08 N N
96 C5 H46 C H sing 1.08 N N
97 C7 H47 C H sing 1.09 N N
98 C7 H48 C H sing 1.09 N N
99 C7 H49 C H sing 1.09 N N
100 C1 H50 C H sing 1.08 N N



0SS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SS 4f6w Open in New Window Bound ligand 1 1