Chemical Components in the PDB

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0SU : Summary

Code

0SU

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H24 N4 O2

Formal charge

0

Molecular weight

316.398 Da

SMILES

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

IUPAC InChI

InChI=1S/C17H24N4O2/c1-12-5-7-13(8-6-12)21-15(19-16(23)18-9-10-22)11-14(20-21)17(2,3)4/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)

IUPAC InChI key

QTPQATQIABNKIE-UHFFFAOYSA-N
0SU

wwPDB Information

Atom count

47 (23 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



0SU : Atoms of Molecule

Total Number of Atoms: 47
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 2.833 3.416 0.617
2 C10 C C10 N Y N 0 0.084 -0.489 0.056
3 C11 C C11 N Y N 0 0.315 -1.83 0.022
4 C12 C C12 N N N 0 2.397 -3.358 -0.123
5 C13 C C13 N N N 0 3.887 -3.166 0.167
6 C14 C C14 N N N 0 2.222 -3.961 -1.518
7 C15 C C15 N N N 0 1.791 -4.3 0.919
8 C16 C C16 N N N 0 2.16 5.744 -0.0080
9 C18 C C18 N N N 0 -2.284 -0.615 0.192
10 C2 C C2 N Y N 0 2.625 2.051 0.618
11 C20 C C20 N N N 0 -4.707 -0.827 0.343
12 C21 C C21 N N N 0 -5.927 0.093 0.434
13 C3 C C3 N Y N 0 1.929 4.255 -0.0090
14 C4 C C4 N Y N 0 1.505 1.52 -0.01
15 C5 C C5 N Y N 0 0.817 3.729 -0.64
16 C6 C C6 N Y N 0 0.602 2.365 -0.642
17 C9 C C9 N Y N 0 1.697 -2.024 -0.062
18 H1 H H1 N N N 0 -3.549 0.952 0.295
19 H10 H H10 N N N 0 2.297 -5.264 0.875
20 H11 H H11 N N N 0 1.916 -3.87 1.913
21 H12 H H12 N N N 0 2.654 -3.29 -2.261
22 H13 H H13 N N N 0 2.728 -4.926 -1.563
23 H14 H H14 N N N 0 1.161 -4.098 -1.725
24 H15 H H15 N N N 0 4.011 -2.736 1.161
25 H16 H H16 N N N 0 4.393 -4.13 0.122
26 H17 H H17 N N N 0 4.318 -2.495 -0.576
27 H18 H H18 N N N 0 3.331 1.396 1.107
28 H19 H H19 N N N 0 -0.267 1.955 -1.135
29 H2 H H2 N N N 0 -4.782 -1.443 -0.553
30 H20 H H20 N N N 0 0.114 4.387 -1.131
31 H21 H H21 N N N 0 1.681 6.185 0.867
32 H22 H H22 N N N 0 3.231 5.946 0.024
33 H23 H H23 N N N 0 1.735 6.178 -0.912
34 H24 H H24 N N N 0 3.704 3.829 1.105
35 H3 H H3 N N N 0 -4.669 -1.468 1.223
36 H4 H H4 N N N 0 -6.825 -0.509 0.572
37 H5 H H5 N N N 0 -5.81 0.77 1.28
38 H6 H H6 N N N 0 -6.796 1.457 -0.785
39 H7 H H7 N N N 0 -1.223 1.099 0.155
40 H8 H H8 N N N 0 -0.435 -2.606 0.054
41 H9 H H9 N N N 0 0.73 -4.437 0.712
42 N17 N N17 N N N 0 -1.163 0.131 0.138
43 N19 N N19 N N N 0 -3.489 -0.016 0.277
44 N7 N N7 N Y N 0 1.291 0.135 -0.012
45 N8 N N8 N Y N 0 2.281 -0.853 -0.078
46 O22 O O22 N N N 0 -6.042 0.851 -0.772
47 O23 O O23 N N N 0 -2.209 -1.828 0.17



0SU : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 O22 C O sing 1.43 N N
2 C21 C20 C C sing 1.53 N N
3 C20 N19 C N sing 1.46 N N
4 N19 C18 N C sing 1.35 N N
5 O23 C18 O C doub 1.22 N N
6 C18 N17 C N sing 1.35 N N
7 N17 C10 N C sing 1.4 N N
8 C10 C11 C C doub 1.36 N Y
9 C10 N7 C N sing 1.36 N Y
10 C6 C5 C C doub 1.38 N Y
11 C6 C4 C C sing 1.39 N Y
12 C5 C3 C C sing 1.38 N Y
13 C11 C9 C C sing 1.4 N Y
14 N7 C4 N C sing 1.4 N N
15 N7 N8 N N sing 1.4 N Y
16 C15 C12 C C sing 1.53 N N
17 C4 C2 C C doub 1.39 N Y
18 C9 N8 C N doub 1.31 N Y
19 C9 C12 C C sing 1.51 N N
20 C3 C16 C C sing 1.51 N N
21 C3 C1 C C doub 1.38 N Y
22 C12 C14 C C sing 1.53 N N
23 C12 C13 C C sing 1.53 N N
24 C2 C1 C C sing 1.38 N Y
25 N19 H1 N H sing 0.97 N N
26 C20 H2 C H sing 1.09 N N
27 C20 H3 C H sing 1.09 N N
28 C21 H4 C H sing 1.09 N N
29 C21 H5 C H sing 1.09 N N
30 O22 H6 O H sing 0.97 N N
31 N17 H7 N H sing 0.97 N N
32 C11 H8 C H sing 1.08 N N
33 C15 H9 C H sing 1.09 N N
34 C15 H10 C H sing 1.09 N N
35 C15 H11 C H sing 1.09 N N
36 C14 H12 C H sing 1.09 N N
37 C14 H13 C H sing 1.09 N N
38 C14 H14 C H sing 1.09 N N
39 C13 H15 C H sing 1.09 N N
40 C13 H16 C H sing 1.09 N N
41 C13 H17 C H sing 1.09 N N
42 C2 H18 C H sing 1.08 N N
43 C6 H19 C H sing 1.08 N N
44 C5 H20 C H sing 1.08 N N
45 C16 H21 C H sing 1.09 N N
46 C16 H22 C H sing 1.09 N N
47 C16 H23 C H sing 1.09 N N
48 C1 H24 C H sing 1.08 N N



0SU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SU 4f7j Open in New Window Bound ligand 1 1