Chemical Components in the PDB

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V3B : Summary

Code

V3B

One-letter code

X

Molecule name

4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

Formula

C15 H19 N3 O3

Formal charge

0

Molecular weight

289.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O
Canonical SMILES CACTVS 3.385 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O

IUPAC InChI

InChI=1S/C15H19N3O3/c1-16(2)15(21)18-9-7-17(8-10-18)14(20)13-5-3-12(11-19)4-6-13/h3-6,11H,7-10H2,1-2H3

IUPAC InChI key

YLCTXUGWTWGVFY-UHFFFAOYSA-N
V3B

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

2021-04-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



V3B : 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 C01 C C1 N N N 0 -3.139 -2.428 0.869
2 C03 C C2 N N N 0 -3.906 -0.27 0.038
3 C05 C C3 N N N 0 -2.51 1.68 0.531
4 C06 C C4 N N N 0 -1.472 2.224 -0.458
5 C08 C C5 N N N 0 0.933 1.869 -0.169
6 C09 C C6 N Y N 0 2.103 0.97 -0.041
7 C10 C C7 N Y N 0 2.328 -0.021 -0.998
8 C11 C C8 N Y N 0 3.419 -0.855 -0.883
9 C12 C C9 N Y N 0 4.301 -0.707 0.191
10 C13 C C10 N Y N 0 4.075 0.287 1.148
11 C14 C C11 N Y N 0 2.983 1.119 1.032
12 C15 C C12 N N N 0 5.468 -1.598 0.315
13 C17 C C13 N N N 0 -0.457 -0.084 -0.664
14 C18 C C14 N N N 0 -1.502 -0.632 0.327
15 C20 C C15 N N N 0 -5.355 -2.191 -0.343
16 N02 N N1 N N N 0 -4.127 -1.591 0.184
17 N04 N N2 N N N 0 -2.684 0.241 0.289
18 N07 N N3 N N N 0 -0.287 1.355 -0.421
19 O16 O O1 N N N 0 1.073 3.07 -0.046
20 O19 O O2 N N N 0 -4.808 0.462 -0.321
21 H1 H H1 N N N 0 -2.472 -2.879 0.134
22 H2 H H2 N N N 0 -2.559 -1.814 1.558
23 H3 H H3 N N N 0 -3.651 -3.213 1.425
24 H4 H H4 N N N 0 -2.162 1.84 1.551
25 H5 H H5 N N N 0 -3.46 2.193 0.383
26 H6 H H6 N N N 0 -1.891 2.229 -1.464
27 H7 H H7 N N N 0 -1.193 3.239 -0.174
28 H8 H H8 N N N 0 1.646 -0.135 -1.828
29 H9 H H9 N N N 0 3.592 -1.622 -1.623
30 H10 H H10 N N N 0 4.755 0.401 1.979
31 H11 H H11 N N N 0 2.81 1.889 1.769
32 H12 H H12 N N N 0 6.149 -1.484 1.145
33 H15 H H15 N N N 0 0.494 -0.595 -0.514
34 H16 H H16 N N N 0 -0.802 -0.245 -1.686
35 H17 H H17 N N N 0 -1.782 -1.645 0.041
36 H18 H H18 N N N 0 -1.084 -0.636 1.334
37 H19 H H19 N N N 0 -6.131 -2.161 0.422
38 H20 H H20 N N N 0 -5.687 -1.631 -1.218
39 H21 H H21 N N N 0 -5.162 -3.226 -0.625
40 O1 O O3 N N Y 0 5.664 -2.46 -0.515



V3B : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C12 C C sing 1.47 N N
2 C11 C12 C C doub 1.4 N Y
3 C11 C10 C C sing 1.38 N Y
4 C12 C13 C C sing 1.4 N Y
5 C10 C09 C C doub 1.4 N Y
6 C13 C14 C C doub 1.38 N Y
7 C20 N02 C N sing 1.46 N N
8 C09 C14 C C sing 1.4 N Y
9 C09 C08 C C sing 1.48 N N
10 C18 C17 C C sing 1.54 N N
11 C18 N04 C N sing 1.47 N N
12 C17 N07 C N sing 1.47 N N
13 C08 N07 C N sing 1.35 N N
14 C08 O16 C O doub 1.22 N N
15 N02 C01 N C sing 1.46 N N
16 N02 C03 N C sing 1.35 N N
17 N07 C06 N C sing 1.47 N N
18 N04 C03 N C sing 1.35 N N
19 N04 C05 N C sing 1.47 N N
20 C03 O19 C O doub 1.22 N N
21 C06 C05 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 C05 H4 C H sing 1.09 N N
26 C05 H5 C H sing 1.09 N N
27 C06 H6 C H sing 1.09 N N
28 C06 H7 C H sing 1.09 N N
29 C10 H8 C H sing 1.08 N N
30 C11 H9 C H sing 1.08 N N
31 C13 H10 C H sing 1.08 N N
32 C14 H11 C H sing 1.08 N N
33 C15 H12 C H sing 1.08 N N
34 C17 H15 C H sing 1.09 N N
35 C17 H16 C H sing 1.09 N N
36 C18 H17 C H sing 1.09 N N
37 C18 H18 C H sing 1.09 N N
38 C20 H19 C H sing 1.09 N N
39 C20 H20 C H sing 1.09 N N
40 C20 H21 C H sing 1.09 N N
41 C15 O1 C O doub 1.21 N N



V3B : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
V3B 7o5g Open in New Window Bound ligand 1 1