Chemical Components in the PDB

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0SQ : Summary

Code

0SQ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C15 H20 N4 O

Formal charge

0

Molecular weight

272.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N

IUPAC InChI

InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)

IUPAC InChI key

PXDGOKVFTJDAPC-UHFFFAOYSA-N
0SQ

wwPDB Information

Atom count

40 (20 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



0SQ : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O14 O O14 N N N 0 -1.932 -3.053 -0.118
2 C12 C C12 N N N 0 -0.723 -3.176 -0.13
3 N13 N N13 N N N 0 -0.171 -4.404 -0.187
4 N11 N N11 N N N 0 0.066 -2.084 -0.09
5 C1 C C1 N Y N 0 -0.506 -0.812 -0.037
6 C3 C C3 N Y N 0 -1.837 -0.528 -0.018
7 C5 C C5 N Y N 0 -1.978 0.862 0.038
8 C6 C C6 N N N 0 -3.283 1.613 0.076
9 C9 C C9 N N N 0 -4.24 1.026 -0.963
10 C8 C C8 N N N 0 -3.903 1.489 1.469
11 C7 C C7 N N N 0 -3.031 3.089 -0.24
12 N4 N N4 N Y N 0 -0.785 1.399 0.054
13 N2 N N2 N Y N 0 0.165 0.371 0.012
14 C10 C C10 N Y N 0 1.558 0.531 0.018
15 C19 C C19 N Y N 0 2.362 -0.398 0.663
16 C18 C C18 N Y N 0 3.734 -0.238 0.666
17 C17 C C17 N Y N 0 4.306 0.848 0.028
18 C20 C C20 N N N 0 5.803 1.02 0.034
19 C15 C C15 N Y N 0 3.507 1.775 -0.616
20 C16 C C16 N Y N 0 2.135 1.617 -0.627
21 H1 H H1 N N N 0 -0.738 -5.19 -0.219
22 H2 H H2 N N N 0 0.794 -4.502 -0.196
23 H3 H H3 N N N 0 1.031 -2.181 -0.099
24 H4 H H4 N N N 0 -2.641 -1.248 -0.043
25 H5 H H5 N N N 0 -4.42 -0.025 -0.738
26 H6 H H6 N N N 0 -5.185 1.57 -0.935
27 H7 H H7 N N N 0 -3.798 1.115 -1.955
28 H8 H H8 N N N 0 -3.221 1.908 2.21
29 H9 H H9 N N N 0 -4.848 2.033 1.497
30 H10 H H10 N N N 0 -4.083 0.438 1.694
31 H11 H H11 N N N 0 -2.589 3.178 -1.232
32 H12 H H12 N N N 0 -3.975 3.633 -0.212
33 H13 H H13 N N N 0 -2.349 3.508 0.501
34 H14 H H14 N N N 0 1.916 -1.246 1.162
35 H15 H H15 N N N 0 4.36 -0.96 1.168
36 H16 H H16 N N N 0 6.23 0.516 -0.833
37 H17 H H17 N N N 0 6.047 2.082 -0.0060
38 H18 H H18 N N N 0 6.215 0.587 0.946
39 H19 H H19 N N N 0 3.957 2.621 -1.113
40 H20 H H20 N N N 0 1.512 2.339 -1.133



0SQ : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N13 C12 N C sing 1.35 N N
2 O14 C12 O C doub 1.22 N N
3 C12 N11 C N sing 1.35 N N
4 N11 C1 N C sing 1.4 N N
5 C19 C18 C C doub 1.38 N Y
6 C19 C10 C C sing 1.39 N Y
7 C18 C17 C C sing 1.38 N Y
8 C1 C3 C C doub 1.36 N Y
9 C1 N2 C N sing 1.36 N Y
10 C3 C5 C C sing 1.4 N Y
11 N2 C10 N C sing 1.4 N N
12 N2 N4 N N sing 1.4 N Y
13 C10 C16 C C doub 1.39 N Y
14 C7 C6 C C sing 1.53 N N
15 C17 C20 C C sing 1.51 N N
16 C17 C15 C C doub 1.38 N Y
17 C5 N4 C N doub 1.31 N Y
18 C5 C6 C C sing 1.51 N N
19 C6 C8 C C sing 1.53 N N
20 C6 C9 C C sing 1.53 N N
21 C16 C15 C C sing 1.38 N Y
22 N13 H1 N H sing 0.97 N N
23 N13 H2 N H sing 0.97 N N
24 N11 H3 N H sing 0.97 N N
25 C3 H4 C H sing 1.08 N N
26 C9 H5 C H sing 1.09 N N
27 C9 H6 C H sing 1.09 N N
28 C9 H7 C H sing 1.09 N N
29 C8 H8 C H sing 1.09 N N
30 C8 H9 C H sing 1.09 N N
31 C8 H10 C H sing 1.09 N N
32 C7 H11 C H sing 1.09 N N
33 C7 H12 C H sing 1.09 N N
34 C7 H13 C H sing 1.09 N N
35 C19 H14 C H sing 1.08 N N
36 C18 H15 C H sing 1.08 N N
37 C20 H16 C H sing 1.09 N N
38 C20 H17 C H sing 1.09 N N
39 C20 H18 C H sing 1.09 N N
40 C15 H19 C H sing 1.08 N N
41 C16 H20 C H sing 1.08 N N



0SQ : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0SQ 4f6s Open in New Window Bound ligand 1 1
0SQ 5ehl Open in New Window Bound ligand 1 1