 |
0LS : Summary
Code 
|
0LS
|
One-letter code 
|
X
|
Molecule name 
|
N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
|
Systematic names 
|
|
Formula 
|
C24 H25 Cl N2
|
Formal charge 
|
0
|
Molecular weight 
|
376.922 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Clc1ccc(cc1)N(c2ccccc2)CC3C(CNC3)Cc4ccccc4 |
SMILES
|
CACTVS |
3.370 |
Clc1ccc(cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)Cl |
Canonical SMILES
|
CACTVS |
3.370 |
Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)c4ccccc4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C[C@@H]2CNC[C@H]2CN(c3ccccc3)c4ccc(cc4)Cl |
|
IUPAC InChI  | InChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1 |
IUPAC InChI key  | FCWGSUKXROLTNW-RTWAWAEBSA-N |
|
wwPDB Information |
Atom count 
|
52 (27 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2012-08-16
|
Last modified at 
|
2013-03-01
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
0LS : Atoms of Molecule
Total Number of Atoms: 52
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 |
-1.926 |
2.556 |
-1.491 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.601 |
1.917 |
-1.339 |
3 |
C3 |
C |
C3 |
S |
N |
N |
0 |
-0.812 |
0.63 |
-0.519 |
4 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-2.333 |
0.569 |
-0.248 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-2.921 |
1.46 |
-1.371 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-2.847 |
-0.867 |
-0.37 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-4.302 |
-0.914 |
0.018 |
8 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-0.04 |
0.709 |
0.799 |
9 |
N9 |
N |
N9 |
N |
N |
N |
0 |
1.399 |
0.727 |
0.523 |
10 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
2.087 |
-0.472 |
0.318 |
11 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
2.083 |
1.944 |
0.463 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
1.423 |
-1.686 |
0.448 |
13 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
2.104 |
-2.869 |
0.24 |
14 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
3.446 |
-2.847 |
-0.098 |
15 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
4.109 |
-1.639 |
-0.228 |
16 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
3.433 |
-0.453 |
-0.022 |
17 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
2.618 |
2.384 |
-0.741 |
18 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
3.293 |
3.587 |
-0.796 |
19 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
3.438 |
4.353 |
0.346 |
20 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
2.908 |
3.918 |
1.547 |
21 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
2.225 |
2.719 |
1.608 |
22 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-5.28 |
-0.727 |
-0.941 |
23 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-6.615 |
-0.77 |
-0.584 |
24 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-6.972 |
-0.999 |
0.732 |
25 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-5.994 |
-1.186 |
1.69 |
26 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-4.659 |
-1.149 |
1.333 |
27 |
CL2 |
CL |
CL2 |
N |
N |
N |
0 |
4.299 |
-4.336 |
-0.359 |
28 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.073 |
3.257 |
-0.781 |
29 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.193 |
1.67 |
-2.319 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.077 |
2.589 |
-0.813 |
31 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.493 |
-0.24 |
-1.092 |
32 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.566 |
0.981 |
0.734 |
33 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.894 |
1.854 |
-1.079 |
34 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.995 |
0.903 |
-2.305 |
35 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.735 |
-1.206 |
-1.4 |
36 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.273 |
-1.516 |
0.291 |
37 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.319 |
1.618 |
1.331 |
38 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.281 |
-0.159 |
1.413 |
39 |
H13 |
H |
H13 |
N |
N |
N |
0 |
0.376 |
-1.704 |
0.712 |
40 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.589 |
-3.813 |
0.341 |
41 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.157 |
-1.625 |
-0.491 |
42 |
H16 |
H |
H16 |
N |
N |
N |
0 |
3.951 |
0.489 |
-0.127 |
43 |
H17 |
H |
H17 |
N |
N |
N |
0 |
2.505 |
1.786 |
-1.633 |
44 |
H18 |
H |
H18 |
N |
N |
N |
0 |
3.709 |
3.93 |
-1.732 |
45 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.968 |
5.293 |
0.301 |
46 |
H20 |
H |
H20 |
N |
N |
N |
0 |
3.023 |
4.518 |
2.437 |
47 |
H21 |
H |
H21 |
N |
N |
N |
0 |
1.807 |
2.382 |
2.544 |
48 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-5.001 |
-0.547 |
-1.969 |
49 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-7.379 |
-0.623 |
-1.333 |
50 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-8.015 |
-1.032 |
1.01 |
51 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-6.273 |
-1.37 |
2.717 |
52 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-3.895 |
-1.295 |
2.082 |
0LS : Chemical Bonds
Total Number of Bonds: 55
0LS : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
0LS |
4gj6  |
Bound ligand
|
4 |
1 |
|