Chemical Components in the PDB

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A1IE5 : Summary

Code

A1IE5

One-letter code

X

Molecule name

2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide

Formula

C20 H22 N4 O3

Formal charge

0

Molecular weight

366.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCNC(=O)O4)C
Canonical SMILES CACTVS 3.385 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C)CCNC(=O)O4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@@]4(CCNC(=O)O4)C

IUPAC InChI

InChI=1S/C20H22N4O3/c1-12-10-16(24-17(22-12)13-6-7-13)18(25)23-15-5-3-4-14(11-15)20(2)8-9-21-19(26)27-20/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,26)(H,23,25)/t20-/m0/s1

IUPAC InChI key

GEVKVDLYMGMTDW-FQEVSTJZSA-N
A1IE5

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-06-18

Last modified at

2024-07-26

Status

Released

Obsoleted

Not Assigned



A1IE5 : Atoms of Molecule

Total Number of Atoms: 49
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 5.5 0.738 0.957
2 C2 C C2 N Y N 0 4.276 1.375 0.812
3 C3 C C3 N Y N 0 3.222 0.658 0.243
4 C7 C C4 N N N 0 4.571 -2.908 -1.902
5 C8 C C5 N N N 0 1.891 1.289 0.063
6 C9 C C6 N Y N 0 -0.397 1.147 -0.57
7 C10 C C7 N Y N 0 -0.547 2.508 -0.798
8 C11 C C8 N Y N 0 -1.811 3.058 -0.878
9 C12 C C9 N Y N 0 -2.927 2.255 -0.731
10 C13 C C10 N Y N 0 -2.781 0.899 -0.504
11 C14 C C11 N Y N 0 -1.52 0.341 -0.429
12 C15 C C12 S N N 0 -4.0 0.027 -0.344
13 C16 C C13 N N N 0 -5.147 0.846 0.262
14 C19 C C14 N N N 0 -4.423 -0.525 -1.707
15 O1 O O1 N N N 0 -4.529 -2.863 1.531
16 C18 C C15 N N N 0 -4.743 -1.773 1.037
17 N3 N N1 N N N 0 -6.003 -1.33 0.993
18 C17 C C16 N N N 0 -6.377 -0.058 0.379
19 O2 O O2 N N N 0 -3.702 -1.072 0.561
20 N2 N N2 N N N 0 0.882 0.587 -0.489
21 O O O3 N N N 0 1.711 2.438 0.413
22 N N N3 N Y N 0 3.432 -0.6 -0.137
23 C4 C C17 N Y N 0 4.611 -1.163 0.02
24 C5 C C18 N N N 0 4.805 -2.59 -0.424
25 C6 C C19 N N N 0 3.562 -3.373 -0.85
26 N1 N N4 N Y N 0 5.627 -0.514 0.555
27 C C C20 N N N 0 6.673 1.468 1.561
28 H1 H H1 N N N 0 4.141 2.397 1.132
29 H2 H H2 N N N 0 4.277 -2.085 -2.553
30 H3 H H3 N N N 0 5.207 -3.666 -2.36
31 H4 H H4 N N N 0 0.324 3.137 -0.912
32 H5 H H5 N N N 0 -1.929 4.117 -1.056
33 H6 H H6 N N N 0 -3.915 2.688 -0.794
34 H7 H H7 N N N 0 -1.407 -0.718 -0.251
35 H8 H H8 N N N 0 -4.86 1.205 1.251
36 H9 H H9 N N N 0 -5.375 1.694 -0.384
37 H10 H H10 N N N 0 -3.609 -1.116 -2.128
38 H11 H H11 N N N 0 -5.304 -1.155 -1.586
39 H12 H H12 N N N 0 -4.656 0.302 -2.377
40 H13 H H13 N N N 0 -6.701 -1.877 1.387
41 H14 H H14 N N N 0 -7.131 0.433 0.994
42 H15 H H15 N N N 0 -6.786 -0.243 -0.614
43 H16 H H16 N N N 0 1.042 -0.307 -0.83
44 H17 H H17 N N N 0 5.594 -3.139 0.09
45 H18 H H18 N N N 0 2.603 -2.856 -0.81
46 H19 H H19 N N N 0 3.533 -4.437 -0.617
47 H20 H H20 N N N 0 7.232 1.972 0.772
48 H21 H H21 N N N 0 6.312 2.205 2.278
49 H22 H H22 N N N 0 7.323 0.755 2.068



A1IE5 : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C15 C C sing 1.53 N N
2 C12 C11 C C doub 1.38 N Y
3 C12 C13 C C sing 1.38 N Y
4 C11 C10 C C sing 1.38 N Y
5 C15 C13 C C sing 1.51 N N
6 C15 C16 C C sing 1.53 N N
7 C15 O2 C O sing 1.45 N N
8 C13 C14 C C doub 1.38 N Y
9 C16 C17 C C sing 1.53 N N
10 C10 C9 C C doub 1.39 N Y
11 C14 C9 C C sing 1.39 N Y
12 O2 C18 O C sing 1.34 N N
13 C9 N2 C N sing 1.4 N N
14 C17 N3 C N sing 1.46 N N
15 N2 C8 N C sing 1.35 N N
16 O C8 O C doub 1.21 N N
17 C8 C3 C C sing 1.48 N N
18 C18 N3 C N sing 1.34 N N
19 C18 O1 C O doub 1.22 N N
20 C3 N C N doub 1.33 N Y
21 C3 C2 C C sing 1.4 N Y
22 N C4 N C sing 1.32 N Y
23 C2 C1 C C doub 1.39 N Y
24 C6 C7 C C sing 1.53 N N
25 C6 C5 C C sing 1.53 N N
26 C4 C5 C C sing 1.51 N N
27 C4 N1 C N doub 1.32 N Y
28 C1 N1 C N sing 1.32 N Y
29 C1 C C C sing 1.51 N N
30 C7 C5 C C sing 1.53 N N
31 C2 H1 C H sing 1.08 N N
32 C7 H2 C H sing 1.09 N N
33 C7 H3 C H sing 1.09 N N
34 C10 H4 C H sing 1.08 N N
35 C11 H5 C H sing 1.08 N N
36 C12 H6 C H sing 1.08 N N
37 C14 H7 C H sing 1.08 N N
38 C16 H8 C H sing 1.09 N N
39 C16 H9 C H sing 1.09 N N
40 C19 H10 C H sing 1.09 N N
41 C19 H11 C H sing 1.09 N N
42 C19 H12 C H sing 1.09 N N
43 N3 H13 N H sing 0.97 N N
44 C17 H14 C H sing 1.09 N N
45 C17 H15 C H sing 1.09 N N
46 N2 H16 N H sing 0.97 N N
47 C5 H17 C H sing 1.09 N N
48 C6 H18 C H sing 1.09 N N
49 C6 H19 C H sing 1.09 N N
50 C H20 C H sing 1.09 N N
51 C H21 C H sing 1.09 N N
52 C H22 C H sing 1.09 N N



A1IE5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1IE5 9fqj Open in New Window Bound ligand 2 1