Chemical Components in the PDB

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JPW : Summary

Code

JPW

One-letter code

X

Molecule name

(4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4-azanylcyclohexyl)methyl ~{N}-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamate

Formula

C13 H21 N3 O4

Formal charge

0

Molecular weight

283.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CC[CH](CC1)COC(=O)N[CH]2CCC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.7 C1CC(CCC1COC(=O)NC2CCC(=O)NC2=O)N
Canonical SMILES CACTVS 3.385 N[C@H]1CC[C@@H](CC1)COC(=O)N[C@H]2CCC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CC(=O)NC(=O)[C@H]1NC(=O)OCC2CCC(CC2)N

IUPAC InChI

InChI=1S/C13H21N3O4/c14-9-3-1-8(2-4-9)7-20-13(19)15-10-5-6-11(17)16-12(10)18/h8-10H,1-7,14H2,(H,15,19)(H,16,17,18)/t8-,9-,10-/m0/s1

IUPAC InChI key

HEPIPPZEYDEJHT-GUBZILKMSA-N
JPW

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-15

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned



JPW : 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 C1 C C12 S N N 0 2.872 0.543 0.269
2 C10 C C8 N N N 0 3.317 -0.592 -0.615
3 C11 C C4 N N N 0 5.557 -0.392 0.075
4 C12 C C9 N N N 0 5.241 0.754 0.999
5 C13 C C10 N N N 0 3.796 0.622 1.489
6 C2 C C13 N N N 0 0.463 0.684 -0.07
7 C3 C C11 N N N 0 -1.863 0.9 -0.557
8 C4 C C1 N N N 0 -3.22 0.574 0.071
9 C5 C C2 N N N 0 -4.338 1.138 -0.81
10 C6 C C3 N N N 0 -5.695 0.813 -0.183
11 C7 C C5 N N N 0 -5.853 -0.705 -0.068
12 C8 C C6 N N N 0 -4.736 -1.269 0.813
13 C9 C C7 N N N 0 -3.379 -0.943 0.186
14 H1 H H1 N N N 0 -3.279 1.022 1.063
15 H10 H H10 N N N 0 -2.583 -1.345 0.813
16 H11 H H11 N N N 0 5.919 0.732 1.852
17 H12 H H12 N N N 0 5.36 1.697 0.463
18 H13 H H13 N N N 0 3.693 -0.284 2.085
19 H14 H H14 N N N 0 3.532 1.492 2.091
20 H15 H H15 N N N 0 1.326 -0.116 1.566
21 H16 H H16 N N N 0 -7.284 -2.014 0.621
22 H17 H H17 N N N 0 -7.26 -0.56 1.428
23 H19 H H19 N N N 0 -1.77 0.379 -1.51
24 H2 H H2 N N N 0 -4.225 2.219 -0.892
25 H20 H H20 N N N 0 -1.787 1.974 -0.72
26 H21 H H21 N N N 0 4.847 -1.708 -1.25
27 H22 H H22 N N N 0 2.923 1.479 -0.288
28 H3 H H3 N N N 0 -4.279 0.691 -1.802
29 H4 H H4 N N N 0 -5.753 1.26 0.81
30 H5 H H5 N N N 0 -6.49 1.214 -0.81
31 H6 H H6 N N N 0 -5.794 -1.152 -1.06
32 H7 H H7 N N N 0 -4.794 -0.821 1.805
33 H8 H H8 N N N 0 -4.848 -2.35 0.895
34 H9 H H9 N N N 0 -3.32 -1.391 -0.807
35 N1 N N1 N N N 0 1.495 0.309 0.711
36 N2 N N2 N N N 0 -7.156 -1.017 0.535
37 N3 N N3 N N N 0 4.601 -0.978 -0.661
38 O1 O O1 N N N 0 -0.802 0.469 0.336
39 O2 O O2 N N N 0 0.675 1.217 -1.142
40 O3 O O3 N N N 0 2.498 -1.169 -1.298
41 O4 O O4 N N N 0 6.699 -0.791 -0.008



JPW : 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 O4 C11 O C doub 1.21 N N
2 C11 C12 C C sing 1.51 N N
3 C11 N3 C N sing 1.34 N N
4 C12 C13 C C sing 1.53 N N
5 N3 C10 N C sing 1.34 N N
6 C13 C1 C C sing 1.53 N N
7 C10 C1 C C sing 1.51 N N
8 C10 O3 C O doub 1.21 N N
9 C1 N1 C N sing 1.47 N N
10 N1 C2 N C sing 1.35 N N
11 O2 C2 O C doub 1.22 N N
12 C2 O1 C O sing 1.35 N N
13 O1 C3 O C sing 1.45 N N
14 C3 C4 C C sing 1.53 N N
15 C9 C4 C C sing 1.53 N N
16 C9 C8 C C sing 1.53 N N
17 C4 C5 C C sing 1.53 N N
18 C8 C7 C C sing 1.53 N N
19 C5 C6 C C sing 1.53 N N
20 N2 C7 N C sing 1.47 N N
21 C7 C6 C C sing 1.53 N N
22 C4 H1 C H sing 1.09 N N
23 C5 H2 C H sing 1.09 N N
24 C5 H3 C H sing 1.09 N N
25 C6 H4 C H sing 1.09 N N
26 C6 H5 C H sing 1.09 N N
27 C7 H6 C H sing 1.09 N N
28 C8 H7 C H sing 1.09 N N
29 C8 H8 C H sing 1.09 N N
30 C9 H9 C H sing 1.09 N N
31 C9 H10 C H sing 1.09 N N
32 C12 H11 C H sing 1.09 N N
33 C12 H12 C H sing 1.09 N N
34 C13 H13 C H sing 1.09 N N
35 C13 H14 C H sing 1.09 N N
36 N1 H15 N H sing 0.97 N N
37 N2 H16 N H sing 1.01 N N
38 N2 H17 N H sing 1.01 N N
39 C3 H19 C H sing 1.09 N N
40 C3 H20 C H sing 1.09 N N
41 N3 H21 N H sing 0.97 N N
42 C1 H22 C H sing 1.09 N N



JPW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JPW 6r1w Open in New Window Bound ligand 2 1