Chemical Components in the PDB

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0YH : Summary

Code

0YH

One-letter code

X

Molecule name

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
OpenEye OEToolkits 1.7.6 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-(4-methoxy-2-methyl-phenyl)-1H-pyrazol-5-yl]urea

Formula

C26 H30 N6 O2

Formal charge

0

Molecular weight

458.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)c4c(cc(OC)cc4)C
SMILES CACTVS 3.370 COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cc(n[nH]3)c4ccc(cc4C)OC
Canonical SMILES CACTVS 3.370 COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cc(n[nH]3)c4ccc(cc4C)OC

IUPAC InChI

InChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33)

IUPAC InChI key

LATBWIWKSPOPNK-UHFFFAOYSA-N
0YH

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-13

Last modified at

2012-11-23

Status

Released

Obsoleted

Not Assigned



0YH : 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 N N 0 7.957 3.415 0.2
2 C2 C C2 N N N 0 -5.727 2.43 -1.595
3 C3 C C3 N N N 0 2.295 -4.384 -1.708
4 C4 C C4 N N N 0 1.681 -4.467 0.712
5 C5 C C5 N N N 0 4.061 -4.775 0.016
6 C6 C C6 N N N 0 -8.348 -2.558 0.839
7 C7 C C7 N Y N 0 5.699 2.614 -0.522
8 C8 C C8 N Y N 0 7.09 1.133 0.749
9 C9 C C9 N Y N 0 4.717 1.644 -0.583
10 C10 C C10 N Y N 0 6.114 0.158 0.688
11 C11 C C11 N Y N 0 -6.111 -1.045 0.879
12 C12 C C12 N Y N 0 -4.953 -0.297 0.926
13 C13 C C13 N Y N 0 -7.019 0.455 -0.767
14 C14 C C14 N Y N 0 -2.265 1.138 0.126
15 C15 C C15 N Y N 0 1.979 -1.58 -0.099
16 C16 C C16 N Y N 0 6.885 2.357 0.141
17 C17 C C17 N Y N 0 -5.864 1.207 -0.725
18 C18 C C18 N Y N 0 4.921 0.412 0.023
19 C19 C C19 N Y N 0 -7.146 -0.672 0.034
20 C20 C C20 N Y N 0 -4.823 0.834 0.124
21 C21 C C21 N Y N 0 -3.578 1.642 0.172
22 C22 C C22 N Y N 0 2.979 -2.553 -0.182
23 C23 C C23 N Y N 0 -1.413 2.194 0.196
24 C24 C C24 N Y N 0 2.585 -0.364 -0.016
25 C25 C C25 N N N 0 0.599 0.934 0.091
26 C26 C C26 N N N 0 2.755 -4.039 -0.29
27 N27 N N27 N Y N 0 -2.161 3.324 0.284
28 N28 N N28 N Y N 0 -3.512 2.953 0.267
29 N29 N N29 N Y N 0 4.143 -1.955 -0.151
30 N30 N N30 N N N 0 -0.019 2.129 0.182
31 N31 N N31 N N N 0 1.945 0.872 0.077
32 N32 N N32 N Y N 0 3.929 -0.575 -0.041
33 O33 O O33 N N N 0 -0.058 -0.086 0.022
34 O34 O O34 N N N 0 -8.285 -1.411 -0.011
35 H4 H H4 N N N 0 -6.007 3.315 -1.024
36 H1 H H1 N N N 0 7.808 4.035 1.084
37 H2 H H2 N N N 0 8.936 2.938 0.251
38 H3 H H3 N N N 0 7.903 4.037 -0.693
39 H5 H H5 N N N 0 -4.694 2.524 -1.928
40 H6 H H6 N N N 0 -6.381 2.334 -2.461
41 H7 H H7 N N N 0 1.365 -3.86 -1.926
42 H8 H H8 N N N 0 3.06 -4.079 -2.422
43 H9 H H9 N N N 0 2.133 -5.459 -1.786
44 H13 H H13 N N N 0 4.826 -4.47 -0.698
45 H10 H H10 N N N 0 1.519 -5.543 0.634
46 H11 H H11 N N N 0 2.009 -4.222 1.722
47 H12 H H12 N N N 0 0.751 -3.943 0.494
48 H14 H H14 N N N 0 4.388 -4.53 1.026
49 H15 H H15 N N N 0 3.899 -5.851 -0.062
50 H16 H H16 N N N 0 -9.308 -3.056 0.706
51 H17 H H17 N N N 0 -7.543 -3.246 0.581
52 H18 H H18 N N N 0 -8.242 -2.246 1.878
53 H19 H H19 N N N 0 5.542 3.571 -0.997
54 H20 H H20 N N N 0 8.017 0.936 1.266
55 H21 H H21 N N N 0 3.79 1.845 -1.1
56 H22 H H22 N N N 0 6.274 -0.799 1.163
57 H23 H H23 N N N 0 -6.21 -1.925 1.498
58 H24 H H24 N N N 0 -4.148 -0.588 1.585
59 H25 H H25 N N N 0 -7.826 0.743 -1.425
60 H26 H H26 N N N 0 -1.985 0.097 0.053
61 H27 H H27 N N N 0 0.914 -1.761 -0.105
62 H28 H H28 N N N 0 -1.82 4.23 0.347
63 H29 H H29 N N N 0 0.505 2.943 0.237
64 H30 H H30 N N N 0 2.469 1.686 0.132



0YH : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O34 C6 O C sing 1.43 N N
2 O34 C19 O C sing 1.36 N N
3 C4 C26 C C sing 1.53 N N
4 C3 C26 C C sing 1.53 N N
5 C11 C19 C C doub 1.39 N Y
6 C11 C12 C C sing 1.38 N Y
7 C19 C13 C C sing 1.39 N Y
8 C26 C5 C C sing 1.53 N N
9 C26 C22 C C sing 1.51 N N
10 C12 C20 C C doub 1.39 N Y
11 C13 C17 C C doub 1.38 N Y
12 C22 C15 C C sing 1.4 N Y
13 C22 N29 C N doub 1.31 N Y
14 C15 C24 C C doub 1.36 N Y
15 C20 C17 C C sing 1.39 N Y
16 C20 C21 C C sing 1.48 N N
17 C17 C2 C C sing 1.51 N N
18 O33 C25 O C doub 1.22 N N
19 C14 C21 C C sing 1.41 N Y
20 C14 C23 C C doub 1.36 N Y
21 C21 N28 C N doub 1.32 N Y
22 N29 N32 N N sing 1.4 N Y
23 C24 N31 C N sing 1.39 N N
24 C24 N32 C N sing 1.36 N Y
25 C25 N31 C N sing 1.35 N N
26 C25 N30 C N sing 1.35 N N
27 C23 N30 C N sing 1.4 N N
28 C23 N27 C N sing 1.36 N Y
29 N32 C18 N C sing 1.4 N N
30 N28 N27 N N sing 1.4 N Y
31 C18 C10 C C doub 1.39 N Y
32 C18 C9 C C sing 1.39 N Y
33 C10 C8 C C sing 1.38 N Y
34 C9 C7 C C doub 1.38 N Y
35 C8 C16 C C doub 1.38 N Y
36 C7 C16 C C sing 1.38 N Y
37 C16 C1 C C sing 1.51 N N
38 C1 H1 C H sing 1.09 N N
39 C1 H2 C H sing 1.09 N N
40 C1 H3 C H sing 1.09 N N
41 C2 H4 C H sing 1.09 N N
42 C2 H5 C H sing 1.09 N N
43 C2 H6 C H sing 1.09 N N
44 C3 H7 C H sing 1.09 N N
45 C3 H8 C H sing 1.09 N N
46 C3 H9 C H sing 1.09 N N
47 C4 H10 C H sing 1.09 N N
48 C4 H11 C H sing 1.09 N N
49 C4 H12 C H sing 1.09 N N
50 C5 H13 C H sing 1.09 N N
51 C5 H14 C H sing 1.09 N N
52 C5 H15 C H sing 1.09 N N
53 C6 H16 C H sing 1.09 N N
54 C6 H17 C H sing 1.09 N N
55 C6 H18 C H sing 1.09 N N
56 C7 H19 C H sing 1.08 N N
57 C8 H20 C H sing 1.08 N N
58 C9 H21 C H sing 1.08 N N
59 C10 H22 C H sing 1.08 N N
60 C11 H23 C H sing 1.08 N N
61 C12 H24 C H sing 1.08 N N
62 C13 H25 C H sing 1.08 N N
63 C14 H26 C H sing 1.08 N N
64 C15 H27 C H sing 1.08 N N
65 N27 H28 N H sing 0.97 N N
66 N30 H29 N H sing 0.97 N N
67 N31 H30 N H sing 0.97 N N



0YH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0YH 4h1j Open in New Window Bound ligand 1 1