Chemical Components in the PDB

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E32 : Summary

Code

E32

One-letter code

X

Molecule name

7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

Formula

C17 H18 F N5 O

Formal charge

0

Molecular weight

327.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
SMILES OpenEye OEToolkits 2.0.6 c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CCC(C4)N)F)C5CC5
Canonical SMILES CACTVS 3.385 N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F)C5CC5

IUPAC InChI

InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1

IUPAC InChI key

FBYRCTKKXBIHCM-JTQLQIEISA-N
E32

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-14

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned



E32 : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F25 F F1 N N N 0 -1.663 -3.204 0.383
2 C24 C C1 N Y N 0 -0.893 -2.105 0.234
3 C23 C C2 N Y N 0 0.48 -2.229 0.166
4 C8 C C3 N Y N 0 -1.486 -0.847 0.144
5 N6 N N1 N N N 0 -2.878 -0.725 0.208
6 C5 C C4 N N N 0 -3.283 0.176 1.317
7 C7 C C5 N N N 0 -3.413 -0.11 -1.026
8 C2 C C6 S N N 0 -4.625 0.747 -0.615
9 N1 N N2 N N N 0 -5.847 0.241 -1.252
10 C4 C C7 N N N 0 -4.718 0.603 0.921
11 C9 C C8 N Y N 0 -0.698 0.282 -0.009
12 C10 C C9 N Y N 0 0.685 0.162 -0.072
13 N11 N N3 N N N 0 1.471 1.303 -0.226
14 C12 C C10 N N N 0 0.833 2.619 -0.32
15 C14 C C11 N N N 0 0.067 3.121 0.905
16 C13 C C12 N N N 0 1.413 3.747 0.534
17 C15 C C13 N N N 0 2.814 1.204 -0.289
18 O16 O O1 N N N 0 3.496 2.204 -0.423
19 C17 C C14 N Y N 0 3.449 -0.119 -0.195
20 N21 N N4 N Y N 0 2.664 -1.23 -0.045
21 C22 C C15 N Y N 0 1.276 -1.099 0.014
22 C20 C C16 N Y N 0 3.494 -2.303 0.015
23 N18 N N5 N Y N 0 4.708 -0.507 -0.226
24 C19 C C17 N Y N 0 4.761 -1.831 -0.1
25 H1 H H1 N N N 0 0.937 -3.205 0.232
26 H2 H H2 N N N 0 -3.289 -0.361 2.266
27 H3 H H3 N N N 0 -2.622 1.041 1.371
28 H4 H H4 N N N 0 -2.652 0.519 -1.488
29 H5 H H5 N N N 0 -3.724 -0.888 -1.724
30 H6 H H6 N N N 0 -4.46 1.79 -0.888
31 H7 H H7 N N N 0 -6.648 0.795 -0.99
32 H8 H H8 N N N 0 -5.745 0.206 -2.255
33 H10 H H10 N N N 0 -5.439 -0.168 1.193
34 H11 H H11 N N N 0 -4.978 1.556 1.383
35 H12 H H12 N N N 0 -1.159 1.257 -0.079
36 H13 H H13 N N N 0 0.44 2.882 -1.302
37 H14 H H14 N N N 0 -0.83 3.715 0.73
38 H15 H H15 N N N 0 0.038 2.473 1.781
39 H16 H H16 N N N 0 2.27 3.511 1.166
40 H17 H H17 N N N 0 1.402 4.753 0.114
41 H18 H H18 N N N 0 3.201 -3.336 0.132
42 H19 H H19 N N N 0 5.66 -2.429 -0.089



E32 : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C14 C C sing 1.53 N N
2 C13 C12 C C sing 1.53 N N
3 C14 C12 C C sing 1.53 N N
4 C4 C5 C C sing 1.55 N N
5 C4 C2 C C sing 1.55 N N
6 C5 N6 C N sing 1.49 N N
7 N1 C2 N C sing 1.47 N N
8 C12 N11 C N sing 1.47 N N
9 C2 C7 C C sing 1.54 N N
10 N6 C7 N C sing 1.48 N N
11 N6 C8 N C sing 1.4 N N
12 C9 C8 C C doub 1.39 N Y
13 C9 C10 C C sing 1.39 N Y
14 N11 C10 N C sing 1.39 N N
15 N11 C15 N C sing 1.35 N N
16 O16 C15 O C doub 1.22 N N
17 C8 C24 C C sing 1.39 N Y
18 C10 C22 C C doub 1.4 N Y
19 C15 C17 C C sing 1.47 N N
20 C24 F25 C F sing 1.35 N N
21 C24 C23 C C doub 1.38 N Y
22 C22 C23 C C sing 1.39 N Y
23 C22 N21 C N sing 1.4 N N
24 C17 N21 C N sing 1.37 N Y
25 C17 N18 C N doub 1.32 N Y
26 N21 C20 N C sing 1.36 N Y
27 N18 C19 N C sing 1.33 N Y
28 C20 C19 C C doub 1.36 N Y
29 C23 H1 C H sing 1.08 N N
30 C5 H2 C H sing 1.09 N N
31 C5 H3 C H sing 1.09 N N
32 C7 H4 C H sing 1.09 N N
33 C7 H5 C H sing 1.09 N N
34 C2 H6 C H sing 1.09 N N
35 N1 H7 N H sing 1.01 N N
36 N1 H8 N H sing 1.01 N N
37 C4 H10 C H sing 1.09 N N
38 C4 H11 C H sing 1.09 N N
39 C9 H12 C H sing 1.08 N N
40 C12 H13 C H sing 1.09 N N
41 C14 H14 C H sing 1.09 N N
42 C14 H15 C H sing 1.09 N N
43 C13 H16 C H sing 1.09 N N
44 C13 H17 C H sing 1.09 N N
45 C20 H18 C H sing 1.08 N N
46 C19 H19 C H sing 1.08 N N



E32 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E32 6fqm Open in New Window Bound ligand 6 1