Chemical Components in the PDB

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0ST : Summary

Code

0ST

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H31 N5 O2

Formal charge

0

Molecular weight

385.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCN1CCOCC1)Nc3cc(nn3c2ccc(cc2)C)C(C)(C)C
SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCOCC3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCOCC3

IUPAC InChI

InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)

IUPAC InChI key

WTTXDKWUUKCBRY-UHFFFAOYSA-N
0ST

wwPDB Information

Atom count

59 (28 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



0ST : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O21 O O21 N N N 0 -0.799 -1.438 0.169
2 C18 C C18 N N N 0 -0.701 -0.226 0.156
3 N17 N N17 N N N 0 0.515 0.351 0.096
4 C11 C C11 N Y N 0 1.661 -0.442 0.049
5 C12 C C12 N Y N 0 1.701 -1.803 0.056
6 C10 C C10 N Y N 0 3.041 -2.194 -0.0030
7 C13 C C13 N N N 0 3.544 -3.615 -0.017
8 C16 C C16 N N N 0 3.299 -4.229 -1.397
9 C15 C C15 N N N 0 5.044 -3.628 0.287
10 C14 C C14 N N N 0 2.801 -4.429 1.044
11 N9 N N9 N Y N 0 3.786 -1.119 -0.045
12 N8 N N8 N Y N 0 2.946 0.0020 -0.019
13 C4 C C4 N Y N 0 3.355 1.342 -0.054
14 C2 C C2 N Y N 0 4.533 1.726 0.574
15 C6 C C6 N Y N 0 2.588 2.287 -0.721
16 C5 C C5 N Y N 0 2.994 3.607 -0.753
17 C3 C C3 N Y N 0 4.164 3.987 -0.122
18 C7 C C7 N N N 0 4.604 5.428 -0.159
19 C1 C C1 N Y N 0 4.933 3.047 0.539
20 N19 N N19 N N N 0 -1.809 0.54 0.196
21 C20 C C20 N N N 0 -3.132 -0.087 0.255
22 C22 C C22 N N N 0 -4.21 0.998 0.292
23 N23 N N23 N N N 0 -5.536 0.369 0.351
24 C28 C C28 N N N 0 -6.581 1.367 0.625
25 C27 C C27 N N N 0 -7.935 0.662 0.738
26 O25 O O25 N N N 0 -8.188 -0.07 -0.465
27 C24 C C24 N N N 0 -7.19 -1.051 -0.762
28 C26 C C26 N N N 0 -5.828 -0.363 -0.89
29 H1 H H1 N N N 0 0.593 1.317 0.085
30 H2 H H2 N N N 0 0.847 -2.463 0.101
31 H3 H H3 N N N 0 3.828 -3.649 -2.152
32 H4 H H4 N N N 0 3.662 -5.256 -1.407
33 H5 H H5 N N N 0 2.23 -4.22 -1.613
34 H6 H H6 N N N 0 5.219 -3.19 1.27
35 H7 H H7 N N N 0 5.407 -4.655 0.277
36 H8 H H8 N N N 0 5.573 -3.047 -0.469
37 H9 H H9 N N N 0 1.733 -4.42 0.827
38 H10 H H10 N N N 0 3.165 -5.457 1.033
39 H11 H H11 N N N 0 2.977 -3.991 2.026
40 H12 H H12 N N N 0 5.134 0.993 1.091
41 H13 H H13 N N N 0 1.674 1.991 -1.214
42 H14 H H14 N N N 0 2.397 4.343 -1.272
43 H15 H H15 N N N 0 4.185 5.958 0.696
44 H16 H H16 N N N 0 5.692 5.477 -0.118
45 H17 H H17 N N N 0 4.254 5.891 -1.081
46 H18 H H18 N N N 0 5.849 3.347 1.027
47 H19 H H19 N N N 0 -1.731 1.507 0.185
48 H20 H H20 N N N 0 -3.277 -0.714 -0.625
49 H21 H H21 N N N 0 -3.203 -0.7 1.154
50 H22 H H22 N N N 0 -4.065 1.625 1.171
51 H23 H H23 N N N 0 -4.139 1.611 -0.607
52 H25 H H25 N N N 0 -6.358 1.879 1.561
53 H26 H H26 N N N 0 -6.614 2.092 -0.188
54 H27 H H27 N N N 0 -7.919 -0.024 1.585
55 H28 H H28 N N N 0 -8.72 1.403 0.885
56 H29 H H29 N N N 0 -7.153 -1.787 0.041
57 H30 H H30 N N N 0 -7.437 -1.548 -1.7
58 H31 H H31 N N N 0 -5.85 0.334 -1.727
59 H32 H H32 N N N 0 -5.056 -1.114 -1.06



0ST : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C24 O25 C O sing 1.43 N N
2 C24 C26 C C sing 1.53 N N
3 O25 C27 O C sing 1.43 N N
4 C26 N23 C N sing 1.47 N N
5 C27 C28 C C sing 1.53 N N
6 N23 C28 N C sing 1.47 N N
7 N23 C22 N C sing 1.47 N N
8 C22 C20 C C sing 1.53 N N
9 C20 N19 C N sing 1.47 N N
10 N19 C18 N C sing 1.35 N N
11 O21 C18 O C doub 1.22 N N
12 C18 N17 C N sing 1.35 N N
13 N17 C11 N C sing 1.39 N N
14 C11 C12 C C doub 1.36 N Y
15 C11 N8 C N sing 1.36 N Y
16 C6 C5 C C doub 1.38 N Y
17 C6 C4 C C sing 1.39 N Y
18 C5 C3 C C sing 1.38 N Y
19 C12 C10 C C sing 1.4 N Y
20 N8 C4 N C sing 1.4 N N
21 N8 N9 N N sing 1.4 N Y
22 C4 C2 C C doub 1.39 N Y
23 C14 C13 C C sing 1.53 N N
24 C10 N9 C N doub 1.31 N Y
25 C10 C13 C C sing 1.51 N N
26 C3 C7 C C sing 1.51 N N
27 C3 C1 C C doub 1.38 N Y
28 C13 C16 C C sing 1.53 N N
29 C13 C15 C C sing 1.53 N N
30 C2 C1 C C sing 1.38 N Y
31 N17 H1 N H sing 0.97 N N
32 C12 H2 C H sing 1.08 N N
33 C16 H3 C H sing 1.09 N N
34 C16 H4 C H sing 1.09 N N
35 C16 H5 C H sing 1.09 N N
36 C15 H6 C H sing 1.09 N N
37 C15 H7 C H sing 1.09 N N
38 C15 H8 C H sing 1.09 N N
39 C14 H9 C H sing 1.09 N N
40 C14 H10 C H sing 1.09 N N
41 C14 H11 C H sing 1.09 N N
42 C2 H12 C H sing 1.08 N N
43 C6 H13 C H sing 1.08 N N
44 C5 H14 C H sing 1.08 N N
45 C7 H15 C H sing 1.09 N N
46 C7 H16 C H sing 1.09 N N
47 C7 H17 C H sing 1.09 N N
48 C1 H18 C H sing 1.08 N N
49 N19 H19 N H sing 0.97 N N
50 C20 H20 C H sing 1.09 N N
51 C20 H21 C H sing 1.09 N N
52 C22 H22 C H sing 1.09 N N
53 C22 H23 C H sing 1.09 N N
54 C28 H25 C H sing 1.09 N N
55 C28 H26 C H sing 1.09 N N
56 C27 H27 C H sing 1.09 N N
57 C27 H28 C H sing 1.09 N N
58 C24 H29 C H sing 1.09 N N
59 C24 H30 C H sing 1.09 N N
60 C26 H31 C H sing 1.09 N N
61 C26 H32 C H sing 1.09 N N



0ST : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0ST 4f70 Open in New Window Bound ligand 1 1