Chemical Components in the PDB

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0SV : Summary

Code

0SV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H30 N4 O2

Formal charge

0

Molecular weight

358.478 Da

SMILES

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

IUPAC InChI

InChI=1S/C20H30N4O2/c1-15-8-10-16(11-9-15)24-18(14-17(23-24)20(2,3)4)22-19(26)21-12-6-5-7-13-25/h8-11,14,25H,5-7,12-13H2,1-4H3,(H2,21,22,26)

IUPAC InChI key

KYUWRMMQYZFHGQ-UHFFFAOYSA-N
0SV

wwPDB Information

Atom count

56 (26 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



0SV : Atoms of Molecule

Total Number of Atoms: 56
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 1.285 -0.457 -0.016
2 C10 C C10 N Y N 0 3.89 1.983 0.678
3 C11 C C11 N Y N 0 1.953 2.368 -0.692
4 C12 C C12 N N N 0 3.485 -3.419 -0.031
5 C13 C C13 N N N 0 2.784 -4.321 0.987
6 C14 C C14 N N N 0 4.963 -3.283 0.34
7 C15 C C15 N N N 0 3.364 -4.035 -1.426
8 C16 C C16 N N N 0 3.614 5.686 0.0020
9 C18 C C18 N N N 0 -1.09 -0.486 -0.0060
10 C2 C C2 N Y N 0 1.463 -1.807 -0.016
11 C21 C C21 N N N 0 -3.524 -0.598 0.016
12 C22 C C22 N N N 0 -4.709 0.371 0.026
13 C23 C C23 N N N 0 -6.017 -0.423 0.038
14 C24 C C24 N N N 0 -7.201 0.545 0.048
15 C25 C C25 N N N 0 -8.509 -0.249 0.06
16 C3 C C3 N Y N 0 2.838 -2.058 -0.025
17 C6 C C6 N Y N 0 2.789 1.493 -0.012
18 C7 C C7 N Y N 0 3.323 4.207 -0.0030
19 C8 C C8 N Y N 0 4.157 3.338 0.675
20 C9 C C9 N Y N 0 2.222 3.723 -0.685
21 H1 H H1 N N N 0 -2.293 1.132 0.0040
22 H10 H H10 N N N 0 -8.561 -0.877 -0.829
23 H11 H H11 N N N 0 -8.545 -0.876 0.951
24 H12 H H12 N N N 0 -10.479 0.221 0.078
25 H13 H H13 N N N 0 0.04 1.183 -0.012
26 H14 H H14 N N N 0 3.863 -3.392 -2.151
27 H15 H H15 N N N 0 3.832 -5.019 -1.43
28 H16 H H16 N N N 0 2.311 -4.132 -1.691
29 H17 H H17 N N N 0 5.049 -2.844 1.335
30 H18 H H18 N N N 0 5.431 -4.267 0.336
31 H19 H H19 N N N 0 5.462 -2.64 -0.385
32 H2 H H2 N N N 0 -3.576 -1.226 -0.874
33 H20 H H20 N N N 0 1.731 -4.418 0.722
34 H21 H H21 N N N 0 3.252 -5.305 0.983
35 H22 H H22 N N N 0 2.87 -3.882 1.981
36 H23 H H23 N N N 0 0.681 -2.551 -0.012
37 H24 H H24 N N N 0 1.093 1.99 -1.225
38 H25 H H25 N N N 0 1.572 4.405 -1.214
39 H26 H H26 N N N 0 3.112 6.152 0.849
40 H27 H H27 N N N 0 4.689 5.844 0.085
41 H28 H H28 N N N 0 3.252 6.13 -0.925
42 H29 H H29 N N N 0 5.017 3.719 1.207
43 H3 H H3 N N N 0 -3.56 -1.225 0.906
44 H30 H H30 N N N 0 4.539 1.304 1.212
45 H4 H H4 N N N 0 -4.657 0.999 0.915
46 H5 H H5 N N N 0 -4.673 0.998 -0.865
47 H6 H H6 N N N 0 -6.069 -1.051 -0.851
48 H7 H H7 N N N 0 -6.053 -1.051 0.928
49 H8 H H8 N N N 0 -7.149 1.174 0.937
50 H9 H H9 N N N 0 -7.165 1.173 -0.843
51 N17 N N17 N N N 0 0.062 0.213 -0.011
52 N19 N N19 N N N 0 -2.272 0.162 0.0040
53 N4 N N4 N Y N 0 3.469 -0.911 -0.022
54 N5 N N5 N Y N 0 2.518 0.117 -0.016
55 O20 O O20 N N N 0 -1.064 -1.701 -0.0060
56 O26 O O26 N N N 0 -9.615 0.656 0.069



0SV : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O26 C25 O C sing 1.43 N N
2 C25 C24 C C sing 1.53 N N
3 C24 C23 C C sing 1.53 N N
4 C23 C22 C C sing 1.53 N N
5 C22 C21 C C sing 1.53 N N
6 C21 N19 C N sing 1.46 N N
7 N19 C18 N C sing 1.35 N N
8 O20 C18 O C doub 1.22 N N
9 C18 N17 C N sing 1.35 N N
10 N17 C1 N C sing 1.39 N N
11 C11 C9 C C doub 1.38 N Y
12 C11 C6 C C sing 1.39 N Y
13 C9 C7 C C sing 1.38 N Y
14 C1 C2 C C doub 1.36 N Y
15 C1 N5 C N sing 1.36 N Y
16 C2 C3 C C sing 1.4 N Y
17 N5 C6 N C sing 1.4 N N
18 N5 N4 N N sing 1.4 N Y
19 C14 C12 C C sing 1.53 N N
20 C6 C10 C C doub 1.39 N Y
21 C7 C16 C C sing 1.51 N N
22 C7 C8 C C doub 1.38 N Y
23 C3 N4 C N doub 1.31 N Y
24 C3 C12 C C sing 1.51 N N
25 C12 C15 C C sing 1.53 N N
26 C12 C13 C C sing 1.53 N N
27 C10 C8 C C sing 1.38 N Y
28 N19 H1 N H sing 0.97 N N
29 C21 H2 C H sing 1.09 N N
30 C21 H3 C H sing 1.09 N N
31 C22 H4 C H sing 1.09 N N
32 C22 H5 C H sing 1.09 N N
33 C23 H6 C H sing 1.09 N N
34 C23 H7 C H sing 1.09 N N
35 C24 H8 C H sing 1.09 N N
36 C24 H9 C H sing 1.09 N N
37 C25 H10 C H sing 1.09 N N
38 C25 H11 C H sing 1.09 N N
39 O26 H12 O H sing 0.97 N N
40 N17 H13 N H sing 0.97 N N
41 C15 H14 C H sing 1.09 N N
42 C15 H15 C H sing 1.09 N N
43 C15 H16 C H sing 1.09 N N
44 C14 H17 C H sing 1.09 N N
45 C14 H18 C H sing 1.09 N N
46 C14 H19 C H sing 1.09 N N
47 C13 H20 C H sing 1.09 N N
48 C13 H21 C H sing 1.09 N N
49 C13 H22 C H sing 1.09 N N
50 C2 H23 C H sing 1.08 N N
51 C11 H24 C H sing 1.08 N N
52 C9 H25 C H sing 1.08 N N
53 C16 H26 C H sing 1.09 N N
54 C16 H27 C H sing 1.09 N N
55 C16 H28 C H sing 1.09 N N
56 C8 H29 C H sing 1.08 N N
57 C10 H30 C H sing 1.08 N N



0SV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SV 4f7n Open in New Window Bound ligand 1 1