Chemical Components in the PDB

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L0J : Summary

Code

L0J

One-letter code

X

Molecule name

N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[1-(2-azanylethylsulfonyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

Formula

C14 H22 N4 O4 S

Formal charge

0

Molecular weight

342.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)(=O)=O
SMILES CACTVS 3.385 NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
SMILES OpenEye OEToolkits 2.0.7 c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3
Canonical SMILES CACTVS 3.385 NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3

IUPAC InChI

InChI=1S/C14H22N4O4S/c15-5-8-23(20,21)18-6-3-11(4-7-18)16-14(19)12-9-13(22-17-12)10-1-2-10/h9-11H,1-8,15H2,(H,16,19)

IUPAC InChI key

AMCHZZBLDUVCGF-UHFFFAOYSA-N
L0J

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-30

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned



L0J : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C17 C C1 N N N 0 -1.181 0.563 -1.526
2 C20 C C2 N N N 0 -0.279 1.006 -0.372
3 C22 C C3 N N N 0 -0.909 0.59 0.959
4 C14 C C4 N N N 0 -2.543 1.253 -1.399
5 C25 C C5 N N N 0 -2.268 1.28 1.115
6 C30 C C6 N N N 0 2.122 0.951 0.04
7 C32 C C7 N Y N 0 3.453 0.311 -0.099
8 C33 C C8 N Y N 0 4.689 0.788 0.417
9 C35 C C9 N Y N 0 5.588 -0.144 0.023
10 C38 C C10 N N N 0 7.069 -0.139 0.301
11 C40 C C11 N N N 0 7.925 -1.189 -0.412
12 C43 C C12 N N N 0 7.644 -1.32 1.086
13 N28 N N1 N N N 0 1.035 0.373 -0.509
14 N37 N N2 N Y N 0 3.725 -0.812 -0.717
15 O31 O O1 N N N 0 2.012 1.997 0.648
16 O36 O O2 N Y N 0 4.905 -1.071 -0.661
17 C04 C C13 N N N 0 -5.685 -2.177 0.254
18 C07 C C14 N N N 0 -4.341 -1.462 0.099
19 N01 N N3 N N N 0 -5.47 -3.63 0.246
20 N13 N N4 N N N 0 -3.091 0.976 -0.064
21 O11 O O3 N N N 0 -5.297 0.742 -1.064
22 O12 O O4 N N N 0 -5.027 0.768 1.395
23 S10 S S1 N N N 0 -4.607 0.333 0.109
24 H1 H H1 N N N 0 -0.721 0.839 -2.475
25 H2 H H2 N N N 0 -1.316 -0.518 -1.488
26 H3 H H3 N N N 0 -0.164 2.09 -0.396
27 H4 H H4 N N N 0 -1.047 -0.491 0.974
28 H5 H H5 N N N 0 -0.255 0.885 1.779
29 H6 H H6 N N N 0 -2.421 2.329 -1.528
30 H7 H H7 N N N 0 -3.221 0.867 -2.16
31 H8 H H8 N N N 0 -2.764 0.912 2.012
32 H9 H H9 N N N 0 -2.123 2.358 1.193
33 H10 H H10 N N N 0 4.869 1.686 0.99
34 H11 H H11 N N N 0 7.513 0.842 0.47
35 H12 H H12 N N N 0 7.416 -1.882 -1.082
36 H13 H H13 N N N 0 8.931 -0.898 -0.713
37 H14 H H14 N N N 0 8.467 -1.115 1.772
38 H15 H H15 N N N 0 6.951 -2.099 1.402
39 H16 H H16 N N N 0 1.123 -0.462 -0.995
40 H17 H H17 N N N 0 -6.147 -1.883 1.197
41 H18 H H18 N N N 0 -3.686 -1.737 0.925
42 H19 H H19 N N N 0 -6.344 -4.125 0.347
43 H20 H H20 N N N 0 -4.985 -3.919 -0.59
44 H21 H H21 N N N 0 -6.34 -1.902 -0.573
45 H22 H H22 N N N 0 -3.88 -1.755 -0.844



L0J : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O11 S10 O S doub 1.42 N N
2 O36 N37 O N sing 1.21 N Y
3 O36 C35 O C sing 1.34 N Y
4 N37 C32 N C doub 1.31 N Y
5 C17 C14 C C sing 1.53 N N
6 C17 C20 C C sing 1.53 N N
7 C38 C35 C C sing 1.51 N N
8 C38 C43 C C sing 1.53 N N
9 C38 C40 C C sing 1.53 N N
10 C35 C33 C C doub 1.35 N Y
11 C43 C40 C C sing 1.53 N N
12 C14 N13 C N sing 1.47 N N
13 S10 N13 S N sing 1.66 N N
14 S10 O12 S O doub 1.42 N N
15 S10 C07 S C sing 1.81 N N
16 N28 C20 N C sing 1.46 N N
17 N28 C30 N C sing 1.35 N N
18 C32 C33 C C sing 1.42 N Y
19 C32 C30 C C sing 1.48 N N
20 C04 C07 C C sing 1.53 N N
21 C04 N01 C N sing 1.47 N N
22 N13 C25 N C sing 1.47 N N
23 C20 C22 C C sing 1.53 N N
24 C30 O31 C O doub 1.21 N N
25 C22 C25 C C sing 1.53 N N
26 C17 H1 C H sing 1.09 N N
27 C17 H2 C H sing 1.09 N N
28 C20 H3 C H sing 1.09 N N
29 C22 H4 C H sing 1.09 N N
30 C22 H5 C H sing 1.09 N N
31 C14 H6 C H sing 1.09 N N
32 C14 H7 C H sing 1.09 N N
33 C25 H8 C H sing 1.09 N N
34 C25 H9 C H sing 1.09 N N
35 C33 H10 C H sing 1.08 N N
36 C38 H11 C H sing 1.09 N N
37 C40 H12 C H sing 1.09 N N
38 C40 H13 C H sing 1.09 N N
39 C43 H14 C H sing 1.09 N N
40 C43 H15 C H sing 1.09 N N
41 N28 H16 N H sing 0.97 N N
42 C04 H17 C H sing 1.09 N N
43 C07 H18 C H sing 1.09 N N
44 N01 H19 N H sing 1.01 N N
45 N01 H20 N H sing 1.01 N N
46 C04 H21 C H sing 1.09 N N
47 C07 H22 C H sing 1.09 N N



L0J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L0J 6p6k Open in New Window Bound ligand 1 1