Chemical Components in the PDB

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0LS : Summary

Code

0LS

One-letter code

X

Molecule name

N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
OpenEye OEToolkits 1.7.6 4-chloranyl-N-phenyl-N-[[(3S,4S)-4-(phenylmethyl)pyrrolidin-3-yl]methyl]aniline

Formula

C24 H25 Cl N2

Formal charge

0

Molecular weight

376.922 Da

SMILES

TypeProgramVersionDescriptor
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
0LS

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL2 C14 CL C sing 1.74 N N
2 C13 C14 C C doub 1.38 N Y
3 C13 C12 C C sing 1.38 N Y
4 C14 C15 C C sing 1.38 N Y
5 C25 C26 C C doub 1.38 N Y
6 C25 C24 C C sing 1.38 N Y
7 C26 C7 C C sing 1.38 N Y
8 C12 C10 C C doub 1.39 N Y
9 C24 C23 C C doub 1.38 N Y
10 C7 C6 C C sing 1.51 N N
11 C7 C22 C C doub 1.38 N Y
12 C6 C4 C C sing 1.53 N N
13 C15 C16 C C doub 1.38 N Y
14 C23 C22 C C sing 1.38 N Y
15 C10 C16 C C sing 1.39 N Y
16 C10 N9 C N sing 1.4 N N
17 C4 C3 C C sing 1.55 N N
18 C4 C5 C C sing 1.55 N N
19 C3 C8 C C sing 1.53 N N
20 C3 C2 C C sing 1.54 N N
21 C8 N9 C N sing 1.47 N N
22 N9 C11 N C sing 1.4 N N
23 C2 N1 C N sing 1.48 N N
24 C5 N1 C N sing 1.49 N N
25 C11 C17 C C doub 1.39 N Y
26 C11 C21 C C sing 1.39 N Y
27 C17 C18 C C sing 1.38 N Y
28 C21 C20 C C doub 1.38 N Y
29 C18 C19 C C doub 1.38 N Y
30 C20 C19 C C sing 1.38 N Y
31 N1 H1 N H sing 1.01 N N
32 C2 H3 C H sing 1.09 N N
33 C2 H4 C H sing 1.09 N N
34 C3 H5 C H sing 1.09 N N
35 C4 H6 C H sing 1.09 N N
36 C5 H7 C H sing 1.09 N N
37 C5 H8 C H sing 1.09 N N
38 C6 H9 C H sing 1.09 N N
39 C6 H10 C H sing 1.09 N N
40 C8 H11 C H sing 1.09 N N
41 C8 H12 C H sing 1.09 N N
42 C12 H13 C H sing 1.08 N N
43 C13 H14 C H sing 1.08 N N
44 C15 H15 C H sing 1.08 N N
45 C16 H16 C H sing 1.08 N N
46 C17 H17 C H sing 1.08 N N
47 C18 H18 C H sing 1.08 N N
48 C19 H19 C H sing 1.08 N N
49 C20 H20 C H sing 1.08 N N
50 C21 H21 C H sing 1.08 N N
51 C22 H22 C H sing 1.08 N N
52 C23 H23 C H sing 1.08 N N
53 C24 H24 C H sing 1.08 N N
54 C25 H25 C H sing 1.08 N N
55 C26 H26 C H sing 1.08 N N



0LS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0LS 4gj6 Open in New Window Bound ligand 4 1