Chemical Components in the PDB

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0UD : Summary

Code

0UD

One-letter code

X

Molecule name

N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl)urea
OpenEye OEToolkits 2.0.7 1-[2,6-di(propan-2-yl)phenyl]-3-(~{N}-ethylcarbamimidoyl)urea

Formula

C16 H26 N4 O

Formal charge

0

Molecular weight

290.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1c(cccc1C(C)C)C(C)C)NC(=N)NCC
SMILES CACTVS 3.385 CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C
SMILES OpenEye OEToolkits 2.0.7 CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C
Canonical SMILES CACTVS 3.385 CCNC(=N)NC(=O)Nc1c(cccc1C(C)C)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\NCC)/NC(=O)Nc1c(cccc1C(C)C)C(C)C

IUPAC InChI

InChI=1S/C16H26N4O/c1-6-18-15(17)20-16(21)19-14-12(10(2)3)8-7-9-13(14)11(4)5/h7-11H,6H2,1-5H3,(H4,17,18,19,20,21)

IUPAC InChI key

ABOWUZLWUNTBAJ-UHFFFAOYSA-N
0UD

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-15

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned



0UD : 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 C01 C C1 N N N 0 -4.016 2.366 -0.697
2 C02 C C2 N N N 0 -2.756 2.046 0.11
3 C03 C C3 N N N 0 -2.871 2.668 1.503
4 C04 C C4 N Y N 0 -2.608 0.552 0.238
5 C05 C C5 N Y N 0 -3.599 -0.191 0.849
6 C06 C C6 N Y N 0 -3.464 -1.562 0.967
7 C07 C C7 N Y N 0 -2.337 -2.194 0.474
8 C08 C C8 N Y N 0 -1.343 -1.457 -0.139
9 C09 C C9 N N N 0 -0.115 -2.146 -0.676
10 C10 C C10 N N N 0 0.108 -3.455 0.083
11 C11 C C11 N N N 0 -0.308 -2.445 -2.164
12 C12 C C12 N Y N 0 -1.478 -0.08 -0.263
13 C19 C C16 N N N 0 4.834 -0.8 2.018
14 C14 C C13 N N N 0 0.783 0.649 -0.403
15 C16 C C14 N N N 0 3.074 1.18 -0.628
16 C18 C C15 N N N 0 4.75 0.265 0.923
17 N13 N N1 N N N 0 -0.475 0.669 -0.888
18 N15 N N2 N N N 0 1.767 1.3 -1.055
19 N17 N N3 N N N 0 3.391 0.296 0.375
20 N20 N N4 N N N 0 4.007 1.904 -1.176
21 O21 O O1 N N N 0 1.029 0.044 0.622
22 H1 H H1 N N N 0 -4.888 1.957 -0.187
23 H2 H H2 N N N 0 -4.123 3.447 -0.79
24 H3 H H3 N N N 0 -3.934 1.923 -1.689
25 H4 H H4 N N N 0 -1.884 2.455 -0.4
26 H5 H H5 N N N 0 -2.978 3.749 1.41
27 H6 H H6 N N N 0 -3.743 2.259 2.013
28 H7 H H7 N N N 0 -1.974 2.44 2.078
29 H8 H H8 N N N 0 -4.48 0.299 1.236
30 H9 H H9 N N N 0 -4.24 -2.141 1.446
31 H10 H H10 N N N 0 -2.234 -3.265 0.568
32 H11 H H11 N N N 0 0.752 -1.498 -0.545
33 H12 H H12 N N N 0 0.996 -3.954 -0.305
34 H13 H H13 N N N 0 0.246 -3.242 1.143
35 H14 H H14 N N N 0 -0.758 -4.103 -0.047
36 H15 H H15 N N N 0 -0.467 -1.512 -2.704
37 H16 H H16 N N N 0 0.58 -2.944 -2.552
38 H17 H H17 N N N 0 -1.175 -3.093 -2.294
39 H18 H H18 N N N 0 4.994 1.24 1.345
40 H19 H H19 N N N 0 5.456 0.026 0.128
41 H20 H H20 N N N 0 4.128 -0.561 2.813
42 H21 H H21 N N N 0 4.59 -1.775 1.596
43 H22 H H22 N N N 0 5.845 -0.823 2.425
44 H23 H H23 N N N 0 -0.684 1.203 -1.671
45 H24 H H24 N N N 0 1.556 1.853 -1.824
46 H25 H H25 N N N 0 2.715 -0.308 0.721
47 H26 H H26 N N N 0 3.774 2.58 -1.832



0UD : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N20 C16 N C doub 1.3 N N
2 C03 C02 C C sing 1.53 N N
3 O21 C14 O C doub 1.22 N N
4 C18 N17 C N sing 1.47 N N
5 C18 C19 C C sing 1.53 N N
6 C16 N17 C N sing 1.37 N N
7 C16 N15 C N sing 1.38 N N
8 C02 C04 C C sing 1.51 N N
9 C02 C01 C C sing 1.53 N N
10 C14 N15 C N sing 1.35 N N
11 C14 N13 C N sing 1.35 N N
12 C05 C04 C C doub 1.38 N Y
13 C05 C06 C C sing 1.38 N Y
14 C04 C12 C C sing 1.39 N Y
15 C06 C07 C C doub 1.38 N Y
16 C12 N13 C N sing 1.4 N N
17 C12 C08 C C doub 1.39 N Y
18 C10 C09 C C sing 1.53 N N
19 C07 C08 C C sing 1.38 N Y
20 C08 C09 C C sing 1.51 N N
21 C09 C11 C C sing 1.53 N N
22 C01 H1 C H sing 1.09 N N
23 C01 H2 C H sing 1.09 N N
24 C01 H3 C H sing 1.09 N N
25 C02 H4 C H sing 1.09 N N
26 C03 H5 C H sing 1.09 N N
27 C03 H6 C H sing 1.09 N N
28 C03 H7 C H sing 1.09 N N
29 C05 H8 C H sing 1.08 N N
30 C06 H9 C H sing 1.08 N N
31 C07 H10 C H sing 1.08 N N
32 C09 H11 C H sing 1.09 N N
33 C10 H12 C H sing 1.09 N N
34 C10 H13 C H sing 1.09 N N
35 C10 H14 C H sing 1.09 N N
36 C11 H15 C H sing 1.09 N N
37 C11 H16 C H sing 1.09 N N
38 C11 H17 C H sing 1.09 N N
39 C18 H18 C H sing 1.09 N N
40 C18 H19 C H sing 1.09 N N
41 C19 H20 C H sing 1.09 N N
42 C19 H21 C H sing 1.09 N N
43 C19 H22 C H sing 1.09 N N
44 N13 H23 N H sing 0.97 N N
45 N15 H24 N H sing 0.97 N N
46 N17 H25 N H sing 0.97 N N
47 N20 H26 N H sing 0.97 N N



0UD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0UD 7n8e Open in New Window Bound ligand 2 1