Chemical Components in the PDB

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EVU : Summary

Code

EVU

One-letter code

X

Molecule name

4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one

Formula

C17 H19 N3 O

Formal charge

0

Molecular weight

281.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3
Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3

IUPAC InChI

InChI=1S/C17H19N3O/c18-11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)20-10-9-19-17(21)12-20/h1-8H,9-12,18H2,(H,19,21)

IUPAC InChI key

PENSDGIWXYUOBB-UHFFFAOYSA-N
EVU

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-06

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned



EVU : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -1.397 0.414 0.24
2 N3 N N2 N N N 0 4.957 1.552 0.661
3 C4 C C1 N N N 0 -1.448 2.307 1.778
4 C5 C C2 N N N 0 -1.923 0.873 1.535
5 C6 C C3 N Y N 0 1.941 -1.735 0.599
6 C7 C C4 N Y N 0 0.911 -1.199 -0.173
7 C8 C C5 N Y N 0 1.165 -0.109 -1.003
8 C10 C C6 N Y N 0 3.451 -0.102 -0.289
9 C13 C C7 N Y N 0 -0.624 -3.161 -0.256
10 C15 C C8 N Y N 0 -2.993 -2.886 -0.006
11 C17 C C9 N N N 0 4.833 0.495 -0.352
12 C1 C C10 N Y N 0 -1.562 -0.964 0.094
13 C2 C C11 N N N 0 -2.048 1.141 -0.858
14 C3 C C12 N N N 0 -1.991 2.62 -0.599
15 N2 N N3 N N N 0 -1.732 3.133 0.609
16 O1 O O1 N N N 0 -2.187 3.38 -1.523
17 C9 C C13 N Y N 0 2.433 0.434 -1.057
18 C11 C C14 N Y N 0 3.205 -1.184 0.538
19 C12 C C15 N Y N 0 -0.449 -1.787 -0.111
20 C14 C C16 N Y N 0 -1.893 -3.703 -0.202
21 C16 C C17 N Y N 0 -2.832 -1.522 0.14
22 H1 H H1 N N N 0 4.742 1.198 1.581
23 H2 H H2 N N N 0 5.875 1.968 0.639
24 H4 H H4 N N N 0 -1.964 2.718 2.646
25 H5 H H5 N N N 0 -0.374 2.302 1.965
26 H6 H H6 N N N 0 -3.013 0.848 1.517
27 H7 H H7 N N N 0 -1.554 0.226 2.33
28 H8 H H8 N N N 0 1.749 -2.577 1.248
29 H9 H H9 N N N 0 0.372 0.31 -1.604
30 H10 H H10 N N N 0 0.231 -3.801 -0.414
31 H11 H H11 N N N 0 -3.982 -3.318 0.03
32 H12 H H12 N N N 0 5.001 0.919 -1.342
33 H13 H H13 N N N 0 5.574 -0.282 -0.159
34 H14 H H14 N N N 0 -1.536 0.918 -1.794
35 H15 H H15 N N N 0 -3.089 0.827 -0.933
36 H16 H H16 N N N 0 -1.735 4.098 0.712
37 H17 H H17 N N N 0 2.631 1.278 -1.7
38 H18 H H18 N N N 0 4.003 -1.598 1.136
39 H19 H H19 N N N 0 -2.027 -4.768 -0.315
40 H20 H H20 N N N 0 -3.694 -0.89 0.289



EVU : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C15 C C doub 1.38 N Y
2 C14 C13 C C sing 1.38 N Y
3 C15 C16 C C sing 1.38 N Y
4 C13 C12 C C doub 1.39 N Y
5 C16 C1 C C doub 1.39 N Y
6 C12 C1 C C sing 1.4 N Y
7 C12 C7 C C sing 1.48 N N
8 C1 N1 C N sing 1.4 N N
9 C6 C7 C C doub 1.39 N Y
10 C6 C11 C C sing 1.38 N Y
11 C5 N1 C N sing 1.47 N N
12 C5 C4 C C sing 1.53 N N
13 C7 C8 C C sing 1.39 N Y
14 N1 C2 N C sing 1.47 N N
15 C11 C10 C C doub 1.38 N Y
16 C4 N2 C N sing 1.46 N N
17 C8 C9 C C doub 1.38 N Y
18 C10 C9 C C sing 1.38 N Y
19 C10 C17 C C sing 1.51 N N
20 N3 C17 N C sing 1.47 N N
21 C2 C3 C C sing 1.5 N N
22 N2 C3 N C sing 1.34 N N
23 C3 O1 C O doub 1.21 N N
24 N3 H1 N H sing 1.01 N N
25 N3 H2 N H sing 1.01 N N
26 C4 H4 C H sing 1.09 N N
27 C4 H5 C H sing 1.09 N N
28 C5 H6 C H sing 1.09 N N
29 C5 H7 C H sing 1.09 N N
30 C6 H8 C H sing 1.08 N N
31 C8 H9 C H sing 1.08 N N
32 C13 H10 C H sing 1.08 N N
33 C15 H11 C H sing 1.08 N N
34 C17 H12 C H sing 1.09 N N
35 C17 H13 C H sing 1.09 N N
36 C2 H14 C H sing 1.09 N N
37 C2 H15 C H sing 1.09 N N
38 N2 H16 N H sing 0.97 N N
39 C9 H17 C H sing 1.08 N N
40 C11 H18 C H sing 1.08 N N
41 C14 H19 C H sing 1.08 N N
42 C16 H20 C H sing 1.08 N N



EVU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EVU 6lur Open in New Window Bound ligand 8 1