Chemical Components in the PDB

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0SO : Summary

Code

0SO

One-letter code

X

Molecule name

tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate
OpenEye OEToolkits 1.7.6 tert-butyl N-[3-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]propyl]carbamate

Formula

C23 H35 N5 O3

Formal charge

0

Molecular weight

429.556 Da

SMILES

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

IUPAC InChI

InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)

IUPAC InChI key

NTCPUSCJDOSUEX-UHFFFAOYSA-N
0SO

wwPDB Information

Atom count

66 (31 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



0SO : Atoms of Molecule

Total Number of Atoms: 66
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O27 O O27 N N N 0 -6.859 -1.171 0.0060
2 C25 C C25 N N N 0 -6.665 0.028 0.014
3 O26 O O26 N N N 0 -7.708 0.879 0.028
4 C28 C C28 N N N 0 -9.037 0.294 0.032
5 C31 C C31 N N N 0 -10.085 1.408 0.047
6 C30 C C30 N N N 0 -9.22 -0.562 -1.223
7 C29 C C29 N N N 0 -9.205 -0.581 1.275
8 N24 N N24 N N N 0 -5.405 0.507 0.016
9 C23 C C23 N N N 0 -4.27 -0.419 0.0070
10 C22 C C22 N N N 0 -2.963 0.376 0.011
11 C21 C C21 N N N 0 -1.777 -0.591 0.0020
12 N19 N N19 N N N 0 -0.526 0.17 0.0050
13 C18 C C18 N N N 0 0.657 -0.477 -0.0010
14 O20 O O20 N N N 0 0.684 -1.692 -0.01
15 N17 N N17 N N N 0 1.808 0.224 0.0020
16 C11 C C11 N Y N 0 3.032 -0.446 -0.0050
17 C12 C C12 N Y N 0 3.211 -1.795 -0.015
18 C10 C C10 N Y N 0 4.587 -2.044 -0.019
19 C13 C C13 N N N 0 5.235 -3.405 -0.03
20 C16 C C16 N N N 0 6.713 -3.269 0.342
21 C15 C C15 N N N 0 4.535 -4.312 0.984
22 C14 C C14 N N N 0 5.115 -4.016 -1.428
23 N9 N N9 N Y N 0 5.217 -0.897 -0.012
24 N8 N N8 N Y N 0 4.265 0.13 -0.0090
25 C4 C C4 N Y N 0 4.534 1.506 -0.0060
26 C2 C C2 N Y N 0 5.636 1.998 0.68
27 C6 C C6 N Y N 0 3.702 2.378 -0.695
28 C5 C C5 N Y N 0 3.97 3.734 -0.69
29 C3 C C3 N Y N 0 5.065 4.221 -0.0010
30 C7 C C7 N N N 0 5.354 5.7 0.0010
31 C1 C C1 N Y N 0 5.899 3.354 0.68
32 H1 H H1 N N N 0 -9.954 2.018 0.941
33 H2 H H2 N N N 0 -9.966 2.032 -0.839
34 H3 H H3 N N N 0 -11.083 0.968 0.05
35 H4 H H4 N N N 0 -10.218 -1.002 -1.22
36 H5 H H5 N N N 0 -9.101 0.061 -2.109
37 H6 H H6 N N N 0 -8.474 -1.356 -1.234
38 H7 H H7 N N N 0 -9.074 0.028 2.169
39 H8 H H8 N N N 0 -10.202 -1.021 1.278
40 H9 H H9 N N N 0 -8.458 -1.375 1.264
41 H10 H H10 N N N 0 -4.312 -1.053 0.893
42 H11 H H11 N N N 0 -2.921 1.01 -0.875
43 H12 H H12 N N N 0 -2.918 0.998 0.905
44 H13 H H13 N N N 0 -1.819 -1.225 0.888
45 H14 H H14 N N N 0 -1.822 -1.213 -0.892
46 H15 H H15 N N N 0 -0.548 1.14 0.012
47 H16 H H16 N N N 0 1.786 1.193 0.0080
48 H17 H H17 N N N 0 2.43 -2.54 -0.019
49 H18 H H18 N N N 0 6.798 -2.834 1.338
50 H19 H H19 N N N 0 7.182 -4.253 0.334
51 H20 H H20 N N N 0 7.211 -2.623 -0.38
52 H21 H H21 N N N 0 3.482 -4.408 0.719
53 H22 H H22 N N N 0 5.004 -5.295 0.977
54 H23 H H23 N N N 0 4.62 -3.876 1.98
55 H24 H H24 N N N 0 5.614 -3.37 -2.15
56 H25 H H25 N N N 0 5.584 -5.0 -1.436
57 H26 H H26 N N N 0 4.062 -4.113 -1.693
58 H27 H H27 N N N 0 6.287 1.321 1.213
59 H28 H H28 N N N 0 2.846 1.998 -1.233
60 H29 H H29 N N N 0 3.323 4.413 -1.226
61 H30 H H30 N N N 0 4.845 6.168 0.844
62 H31 H H31 N N N 0 6.429 5.86 0.092
63 H32 H H32 N N N 0 4.998 6.141 -0.93
64 H33 H H33 N N N 0 6.756 3.737 1.214
65 H34 H H34 N N N 0 -5.25 1.464 0.022
66 H35 H H35 N N N 0 -4.315 -1.041 -0.887



0SO : 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 C31 C28 C C sing 1.53 N N
2 C30 C28 C C sing 1.53 N N
3 C28 C29 C C sing 1.53 N N
4 C28 O26 C O sing 1.45 N N
5 O26 C25 O C sing 1.35 N N
6 C25 O27 C O doub 1.21 N N
7 C25 N24 C N sing 1.35 N N
8 N24 C23 N C sing 1.46 N N
9 C23 C22 C C sing 1.53 N N
10 C22 C21 C C sing 1.53 N N
11 C21 N19 C N sing 1.46 N N
12 N19 C18 N C sing 1.35 N N
13 O20 C18 O C doub 1.22 N N
14 C18 N17 C N sing 1.35 N N
15 N17 C11 N C sing 1.4 N N
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 C11 C12 C C doub 1.36 N Y
20 C11 N8 C N sing 1.36 N Y
21 C12 C10 C C sing 1.4 N Y
22 N8 C4 N C sing 1.4 N N
23 N8 N9 N N sing 1.4 N Y
24 C15 C13 C C sing 1.53 N N
25 C4 C2 C C doub 1.39 N Y
26 C3 C7 C C sing 1.51 N N
27 C3 C1 C C doub 1.38 N Y
28 C10 N9 C N doub 1.31 N Y
29 C10 C13 C C sing 1.51 N N
30 C13 C14 C C sing 1.53 N N
31 C13 C16 C C sing 1.53 N N
32 C2 C1 C C sing 1.38 N Y
33 C31 H1 C H sing 1.09 N N
34 C31 H2 C H sing 1.09 N N
35 C31 H3 C H sing 1.09 N N
36 C30 H4 C H sing 1.09 N N
37 C30 H5 C H sing 1.09 N N
38 C30 H6 C H sing 1.09 N N
39 C29 H7 C H sing 1.09 N N
40 C29 H8 C H sing 1.09 N N
41 C29 H9 C H sing 1.09 N N
42 C23 H10 C H sing 1.09 N N
43 C22 H11 C H sing 1.09 N N
44 C22 H12 C H sing 1.09 N N
45 C21 H13 C H sing 1.09 N N
46 C21 H14 C H sing 1.09 N N
47 N19 H15 N H sing 0.97 N N
48 N17 H16 N H sing 0.97 N N
49 C12 H17 C H sing 1.08 N N
50 C16 H18 C H sing 1.09 N N
51 C16 H19 C H sing 1.09 N N
52 C16 H20 C H sing 1.09 N N
53 C15 H21 C H sing 1.09 N N
54 C15 H22 C H sing 1.09 N N
55 C15 H23 C H sing 1.09 N N
56 C14 H24 C H sing 1.09 N N
57 C14 H25 C H sing 1.09 N N
58 C14 H26 C H sing 1.09 N N
59 C2 H27 C H sing 1.08 N N
60 C6 H28 C H sing 1.08 N N
61 C5 H29 C H sing 1.08 N N
62 C7 H30 C H sing 1.09 N N
63 C7 H31 C H sing 1.09 N N
64 C7 H32 C H sing 1.09 N N
65 C1 H33 C H sing 1.08 N N
66 N24 H34 N H sing 0.97 N N
67 C23 H35 C H sing 1.09 N N



0SO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SO 4f7l Open in New Window Bound ligand 1 1