Chemical Components in the PDB

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BEP : Summary

Code

BEP

One-letter code

X

Molecule name

1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline
OpenEye OEToolkits 1.5.0 N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline

Formula

C24 H34 N2 O

Formal charge

0

Molecular weight

366.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
SMILES CACTVS 3.341 CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
SMILES OpenEye OEToolkits 1.5.0 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Canonical SMILES CACTVS 3.341 CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3

IUPAC InChI

InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1

IUPAC InChI key

UIEATEWHFDRYRU-DEOSSOPVSA-N
BEP

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



BEP : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.019 -0.97 2.172
2 C2 C C2 S N N 0 -0.316 -0.049 0.988
3 C3 C C3 N N N 0 -0.093 -0.811 -0.319
4 O1 O O1 N N N 0 -0.377 -0.312 3.389
5 N2 N N2 N N N 0 0.58 1.113 1.036
6 N3 N N3 N N N 0 -0.377 0.07 -1.453
7 C4 C C4 N N N 0 -0.2 -1.263 4.441
8 C5 C C5 N N N 0 -0.705 -0.668 5.757
9 C6 C C6 N N N 0 -0.602 -1.719 6.864
10 C7 C C7 N N N 0 0.146 0.546 6.128
11 C8 C C8 N N N 0 0.288 1.822 2.295
12 C9 C C9 N N N 0 1.558 1.745 3.168
13 C10 C C10 N N N 0 2.682 1.491 2.128
14 C11 C C11 N N N 0 1.959 0.585 1.101
15 C12 C C12 N N N 0 0.692 0.886 -2.032
16 C13 C C13 N Y N 0 1.376 0.113 -3.13
17 C14 C C14 N Y N 0 0.917 0.205 -4.43
18 C15 C C15 N Y N 0 1.545 -0.503 -5.437
19 C16 C C16 N Y N 0 2.632 -1.305 -5.143
20 C17 C C17 N Y N 0 3.091 -1.397 -3.843
21 C18 C C18 N Y N 0 2.467 -0.684 -2.837
22 C19 C C19 N Y N 0 -1.668 0.133 -1.983
23 C20 C C20 N Y N 0 -1.939 0.969 -3.059
24 C21 C C21 N Y N 0 -3.216 1.029 -3.58
25 C22 C C22 N Y N 0 -4.225 0.258 -3.032
26 C23 C C23 N Y N 0 -3.958 -0.575 -1.962
27 C24 C C24 N Y N 0 -2.682 -0.643 -1.439
28 H11 H 1H1 N N N 0 1.043 -1.21 2.189
29 H12 H 2H1 N N N 0 -0.597 -1.889 2.072
30 H21 H 1H2 N N N 0 -1.351 0.287 1.04
31 H31 H 1H3 N N N 0 0.942 -1.148 -0.371
32 H32 H 2H3 N N N 0 -0.758 -1.674 -0.354
33 H41 H 1H4 N N N 0 0.858 -1.507 4.535
34 H42 H 2H4 N N N 0 -0.762 -2.168 4.212
35 H51 H 1H5 N N N 0 -1.745 -0.362 5.642
36 H61 H 1H6 N N N 0 -0.962 -1.296 7.802
37 H62 H 2H6 N N N 0 -1.209 -2.586 6.6
38 H63 H 3H6 N N N 0 0.436 -2.026 6.979
39 H71 H 1H7 N N N 0 1.17 0.227 6.322
40 H72 H 2H7 N N N 0 0.138 1.26 5.304
41 H73 H 3H7 N N N 0 -0.262 1.018 7.021
42 H81 H 1H8 N N N 0 0.043 2.863 2.087
43 H82 H 2H8 N N N 0 -0.543 1.339 2.808
44 H102 H 2H10 N N N 0 3.525 0.971 2.583
45 H91 H 1H9 N N N 0 1.723 2.686 3.692
46 H92 H 2H9 N N N 0 1.492 0.916 3.873
47 H101 H 1H10 N N N 0 3.004 2.425 1.666
48 H111 H 1H11 N N N 0 1.953 -0.449 1.446
49 H112 H 2H11 N N N 0 2.44 0.657 0.126
50 H121 H 1H12 N N N 0 0.268 1.803 -2.444
51 H122 H 2H12 N N N 0 1.418 1.137 -1.258
52 H141 H 1H14 N N N 0 0.068 0.832 -4.66
53 H151 H 1H15 N N N 0 1.186 -0.431 -6.453
54 H161 H 1H16 N N N 0 3.122 -1.86 -5.93
55 H171 H 1H17 N N N 0 3.94 -2.024 -3.613
56 H181 H 1H18 N N N 0 2.826 -0.756 -1.821
57 H201 H 1H20 N N N 0 -1.152 1.573 -3.486
58 H211 H 1H21 N N N 0 -3.428 1.679 -4.416
59 H221 H 1H22 N N N 0 -5.223 0.306 -3.442
60 H231 H 1H23 N N N 0 -4.748 -1.176 -1.536
61 H241 H 1H24 N N N 0 -2.474 -1.295 -0.603



BEP : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C1 O1 C O sing 1.43 N N
3 C1 H11 C H sing 1.09 N N
4 C1 H12 C H sing 1.09 N N
5 C2 C3 C C sing 1.53 N N
6 C2 N2 C N sing 1.47 N N
7 C2 H21 C H sing 1.09 N N
8 C3 N3 C N sing 1.46 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 O1 C4 O C sing 1.43 N N
12 N2 C8 N C sing 1.47 N N
13 N2 C11 N C sing 1.48 N N
14 N3 C12 N C sing 1.46 N N
15 N3 C19 N C sing 1.4 N N
16 C4 C5 C C sing 1.53 N N
17 C4 H41 C H sing 1.09 N N
18 C4 H42 C H sing 1.09 N N
19 C5 C6 C C sing 1.53 N N
20 C5 C7 C C sing 1.53 N N
21 C5 H51 C H sing 1.09 N N
22 C6 H61 C H sing 1.09 N N
23 C6 H62 C H sing 1.09 N N
24 C6 H63 C H sing 1.09 N N
25 C7 H71 C H sing 1.09 N N
26 C7 H72 C H sing 1.09 N N
27 C7 H73 C H sing 1.09 N N
28 C8 C9 C C sing 1.54 N N
29 C8 H81 C H sing 1.09 N N
30 C8 H82 C H sing 1.09 N N
31 C9 C10 C C sing 1.55 N N
32 C9 H91 C H sing 1.09 N N
33 C9 H92 C H sing 1.09 N N
34 C10 C11 C C sing 1.55 N N
35 C10 H101 C H sing 1.09 N N
36 C10 H102 C H sing 1.09 N N
37 C11 H111 C H sing 1.09 N N
38 C11 H112 C H sing 1.09 N N
39 C12 C13 C C sing 1.51 N N
40 C12 H121 C H sing 1.09 N N
41 C12 H122 C H sing 1.09 N N
42 C13 C14 C C doub 1.38 N Y
43 C13 C18 C C sing 1.38 N Y
44 C14 C15 C C sing 1.38 N Y
45 C14 H141 C H sing 1.08 N N
46 C15 C16 C C doub 1.38 N Y
47 C15 H151 C H sing 1.08 N N
48 C16 C17 C C sing 1.38 N Y
49 C16 H161 C H sing 1.08 N N
50 C17 C18 C C doub 1.38 N Y
51 C17 H171 C H sing 1.08 N N
52 C18 H181 C H sing 1.08 N N
53 C19 C20 C C doub 1.39 N Y
54 C19 C24 C C sing 1.39 N Y
55 C20 C21 C C sing 1.38 N Y
56 C20 H201 C H sing 1.08 N N
57 C21 C22 C C doub 1.38 N Y
58 C21 H211 C H sing 1.08 N N
59 C22 C23 C C sing 1.38 N Y
60 C22 H221 C H sing 1.08 N N
61 C23 C24 C C doub 1.38 N Y
62 C23 H231 C H sing 1.08 N N
63 C24 H241 C H sing 1.08 N N



BEP : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
BEP 1dtl Open in New Window Bound ligand 3 1
BEP 1lxf Open in New Window Bound ligand 1 1
BEP 7bli Open in New Window Bound ligand 1 1