Chemical Components in the PDB

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0W7 : Summary

Code

0W7

One-letter code

X

Molecule name

2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-N-phenylacetamide
OpenEye OEToolkits 1.7.6 2-(4-morpholin-4-yl-6-oxidanylidene-1H-pyrimidin-2-yl)-N-phenyl-ethanamide

Formula

C16 H18 N4 O3

Formal charge

0

Molecular weight

314.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(N=C(N1)CC(=O)Nc2ccccc2)N3CCOCC3
SMILES CACTVS 3.370 O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CC2=NC(=CC(=O)N2)N3CCOCC3
Canonical SMILES CACTVS 3.370 O=C(CC1=NC(=CC(=O)N1)N2CCOCC2)Nc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)CC2=NC(=CC(=O)N2)N3CCOCC3

IUPAC InChI

InChI=1S/C16H18N4O3/c21-15(17-12-4-2-1-3-5-12)10-13-18-14(11-16(22)19-13)20-6-8-23-9-7-20/h1-5,11H,6-10H2,(H,17,21)(H,18,19,22)

IUPAC InChI key

FPFCFOIMTFHSNY-UHFFFAOYSA-N
0W7

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-19

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned



0W7 : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C11 N N N 0 3.133 -3.119 0.951
2 C12 C C12 N N N 0 3.641 -1.913 0.152
3 C13 C C13 N N N 0 -0.436 2.537 0.243
4 C14 C C14 N N N 0 -1.434 1.41 0.179
5 C16 C C16 N Y N 0 -3.684 0.634 0.167
6 C19 C C19 N Y N 0 -3.376 -0.646 0.608
7 C2 C C2 N N N 0 0.956 1.985 0.079
8 C20 C C20 N Y N 0 -4.299 -1.664 0.467
9 C21 C C21 N Y N 0 -5.528 -1.409 -0.113
10 C22 C C22 N Y N 0 -5.841 -0.133 -0.544
11 C23 C C23 N Y N 0 -4.921 0.888 -0.411
12 C4 C C4 N N N 0 3.262 2.361 -0.039
13 C5 C C5 N N N 0 3.451 0.984 -0.216
14 C6 C C6 N N N 0 2.336 0.162 -0.235
15 C8 C C8 N N N 0 1.477 -1.982 -1.143
16 C9 C C9 N N N 0 1.07 -3.185 -0.284
17 H1 H H1 N N N 0 -3.052 2.57 0.5
18 H10 H H10 N N N 0 4.442 0.572 -0.336
19 H11 H H11 N N N 0 0.603 -1.362 -1.344
20 H12 H H12 N N N 0 1.905 -2.33 -2.083
21 H13 H H13 N N N 0 4.283 -2.254 -0.659
22 H14 H H14 N N N 0 4.201 -1.247 0.809
23 H15 H H15 N N N 0 3.979 -3.737 1.253
24 H16 H H16 N N N 0 2.601 -2.771 1.836
25 H17 H H17 N N N 0 0.526 -2.838 0.595
26 H18 H H18 N N N 0 0.434 -3.851 -0.867
27 H2 H H2 N N N 0 -2.416 -0.845 1.061
28 H3 H H3 N N N 0 -4.06 -2.659 0.81
29 H4 H H4 N N N 0 -5.163 1.883 -0.755
30 H5 H H5 N N N 0 -6.802 0.063 -0.997
31 H6 H H6 N N N 0 -6.249 -2.206 -0.219
32 H7 H H7 N N N 0 -0.641 3.25 -0.557
33 H8 H H8 N N N 0 -0.516 3.04 1.207
34 H9 H H9 N N N 0 1.856 3.781 0.228
35 N1 N N1 N N N 0 1.115 0.7 -0.08
36 N15 N N15 N N N 0 -2.751 1.668 0.309
37 N3 N N3 N N N 0 2.005 2.831 0.105
38 N7 N N7 N N N 0 2.479 -1.2 -0.401
39 O10 O O10 N N N 0 2.249 -3.887 0.132
40 O17 O O17 N N N 0 -1.053 0.271 0.017
41 O18 O O18 N N N 0 4.217 3.122 -0.016



0W7 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C doub 1.38 N Y
2 C22 C23 C C sing 1.38 N Y
3 C21 C20 C C sing 1.38 N Y
4 C23 C16 C C doub 1.39 N Y
5 C20 C19 C C doub 1.38 N Y
6 C16 C19 C C sing 1.39 N Y
7 C16 N15 C N sing 1.4 N N
8 O17 C14 O C doub 1.21 N N
9 N15 C14 N C sing 1.35 N N
10 C14 C13 C C sing 1.51 N N
11 C13 C2 C C sing 1.51 N N
12 C2 N3 C N sing 1.35 N N
13 C2 N1 C N doub 1.3 N N
14 N3 C4 N C sing 1.35 N N
15 N1 C6 N C sing 1.34 N N
16 C4 O18 C O doub 1.22 N N
17 C4 C5 C C sing 1.4 N N
18 C6 C5 C C doub 1.39 N N
19 C6 N7 C N sing 1.38 N N
20 C8 N7 C N sing 1.47 N N
21 C8 C9 C C sing 1.53 N N
22 N7 C12 N C sing 1.47 N N
23 C9 O10 C O sing 1.43 N N
24 C12 C11 C C sing 1.53 N N
25 O10 C11 O C sing 1.43 N N
26 N15 H1 N H sing 0.97 N N
27 C19 H2 C H sing 1.08 N N
28 C20 H3 C H sing 1.08 N N
29 C23 H4 C H sing 1.08 N N
30 C22 H5 C H sing 1.08 N N
31 C21 H6 C H sing 1.08 N N
32 C13 H7 C H sing 1.09 N N
33 C13 H8 C H sing 1.09 N N
34 N3 H9 N H sing 0.97 N N
35 C5 H10 C H sing 1.08 N N
36 C8 H11 C H sing 1.09 N N
37 C8 H12 C H sing 1.09 N N
38 C12 H13 C H sing 1.09 N N
39 C12 H14 C H sing 1.09 N N
40 C11 H15 C H sing 1.09 N N
41 C11 H16 C H sing 1.09 N N
42 C9 H17 C H sing 1.09 N N
43 C9 H18 C H sing 1.09 N N



0W7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0W7 4g11 Open in New Window Bound ligand 1 1