Chemical Components in the PDB

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0LT : Summary

Code

0LT

One-letter code

X

Molecule name

N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
OpenEye OEToolkits 1.7.6 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-(phenylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-yl-benzamide

Formula

C27 H38 N2 O4

Formal charge

0

Molecular weight

454.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(C(C)C)CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3
SMILES CACTVS 3.370 COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2Cc3ccccc3)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
Canonical SMILES CACTVS 3.370 COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)N(C[C@@H]1CNC[C@H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC

IUPAC InChI

InChI=1S/C27H38N2O4/c1-20(2)29(19-24-18-28-17-23(24)15-21-9-6-5-7-10-21)27(30)22-11-12-25(32-4)26(16-22)33-14-8-13-31-3/h5-7,9-12,16,20,23-24,28H,8,13-15,17-19H2,1-4H3/t23-,24+/m1/s1

IUPAC InChI key

PHCCFIGNVNPMML-RPWUZVMVSA-N
0LT

wwPDB Information

Atom count

71 (33 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



0LT : Atoms of Molecule

Total Number of Atoms: 71
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 -0.438 1.095 1.093
2 C11 C C11 N Y N 0 -4.348 2.23 -0.126
3 C12 C C12 N Y N 0 -2.117 2.837 0.506
4 C13 C C13 N N N 0 4.714 -0.313 -0.973
5 C14 C C14 N N N 0 0.461 2.668 -0.536
6 C15 C C15 N Y N 0 -3.384 3.201 0.105
7 C16 C C16 N N N 0 1.541 -1.219 0.292
8 C17 C C17 N N N 0 3.747 -1.861 0.771
9 C19 C C19 N Y N 0 6.149 -0.61 -0.62
10 C21 C C21 N N N 0 -5.784 -2.347 -0.298
11 C23 C C23 N N N 0 -4.596 -1.431 0.0030
12 C24 C C24 N N N 0 -5.368 -3.805 -0.094
13 C25 C C25 N N N 0 1.014 4.0 -0.023
14 C26 C C26 N N N 0 1.212 2.259 -1.805
15 C27 C C27 N Y N 0 6.995 0.417 -0.244
16 C28 C C28 N Y N 0 6.617 -1.91 -0.667
17 C29 C C29 N N N 0 -5.848 3.992 -0.666
18 C3 C C3 N N N 0 1.985 1.198 0.862
19 C30 C C30 N N N 0 -6.194 -6.052 -0.215
20 C31 C C31 N Y N 0 8.311 0.145 0.078
21 C32 C C32 N Y N 0 7.934 -2.182 -0.343
22 C33 C C33 N Y N 0 8.781 -1.154 0.026
23 C4 C C4 N Y N 0 -1.797 1.487 0.669
24 C5 C C5 S N N 0 2.401 0.023 -0.026
25 C6 C C6 N Y N 0 -2.768 0.509 0.437
26 C7 C C7 N Y N 0 -4.037 0.881 0.041
27 C9 C C9 S N N 0 3.851 -0.399 0.288
28 H1 H H1 N N N 0 2.687 2.021 0.726
29 H10 H H10 N N N 0 4.643 0.689 -1.394
30 H11 H H11 N N N 0 -0.6 2.778 -0.762
31 H12 H H12 N N N 0 -3.629 4.245 -0.026
32 H13 H H13 N N N 0 1.145 -1.156 1.306
33 H14 H H14 N N N 0 0.73 -1.317 -0.429
34 H15 H H15 N N N 0 3.696 -1.899 1.86
35 H16 H H16 N N N 0 4.595 -2.443 0.41
36 H17 H H17 N N N 0 -6.607 -2.107 0.375
37 H18 H H18 N N N 0 -6.103 -2.201 -1.329
38 H19 H H19 N N N 0 -3.772 -1.671 -0.669
39 H2 H H2 N N N 0 1.99 0.885 1.906
40 H20 H H20 N N N 0 -4.276 -1.577 1.035
41 H21 H H21 N N N 0 -4.545 -4.045 -0.767
42 H22 H H22 N N N 0 -5.049 -3.951 0.937
43 H23 H H23 N N N 0 2.075 3.89 0.202
44 H24 H H24 N N N 0 0.882 4.766 -0.787
45 H25 H H25 N N N 0 0.479 4.291 0.881
46 H26 H H26 N N N 0 0.819 1.311 -2.17
47 H27 H H27 N N N 0 1.081 3.026 -2.568
48 H28 H H28 N N N 0 2.273 2.149 -1.579
49 H29 H H29 N N N 0 6.627 1.432 -0.204
50 H3 H H3 N N N 0 2.304 0.291 -1.078
51 H30 H H30 N N N 0 5.956 -2.712 -0.956
52 H31 H H31 N N N 0 -5.679 4.497 0.285
53 H32 H H32 N N N 0 -5.175 4.402 -1.42
54 H33 H H33 N N N 0 -6.881 4.145 -0.98
55 H34 H H34 N N N 0 -7.086 -6.634 -0.447
56 H35 H H35 N N N 0 -5.388 -6.339 -0.89
57 H36 H H36 N N N 0 -5.892 -6.245 0.814
58 H37 H H37 N N N 0 8.972 0.947 0.371
59 H38 H H38 N N N 0 8.3 -3.197 -0.38
60 H39 H H39 N N N 0 9.81 -1.367 0.278
61 H4 H H4 N N N 0 -2.525 -0.536 0.566
62 H5 H H5 N N N 0 2.136 -3.168 0.677
63 H7 H H7 N N N 0 4.267 0.231 1.074
64 H8 H H8 N N N 0 -1.37 3.595 0.69
65 H9 H H9 N N N 0 4.362 -1.041 -1.704
66 N2 N N2 N N N 0 0.638 1.638 0.49
67 N8 N N8 N N N 0 2.48 -2.365 0.174
68 O10 O O10 N N N 0 -0.29 0.279 1.981
69 O18 O O18 N N N 0 -4.984 -0.069 -0.187
70 O20 O O20 N N N 0 -5.597 2.594 -0.515
71 O22 O O22 N N N 0 -6.478 -4.661 -0.375



0LT : Chemical Bonds

Total Number of Bonds: 73
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C30 O22 C O sing 1.43 N N
2 C31 C27 C C doub 1.38 N Y
3 C31 C33 C C sing 1.38 N Y
4 C27 C19 C C sing 1.38 N Y
5 O22 C24 O C sing 1.43 N N
6 C33 C32 C C doub 1.38 N Y
7 N8 C16 N C sing 1.49 N N
8 N8 C17 N C sing 1.49 N N
9 C19 C13 C C sing 1.51 N N
10 C19 C28 C C doub 1.38 N Y
11 C24 C21 C C sing 1.53 N N
12 C16 C5 C C sing 1.54 N N
13 C13 C9 C C sing 1.53 N N
14 C32 C28 C C sing 1.38 N Y
15 C17 C9 C C sing 1.54 N N
16 C9 C5 C C sing 1.54 N N
17 C23 C21 C C sing 1.53 N N
18 C23 O18 C O sing 1.43 N N
19 C5 C3 C C sing 1.53 N N
20 O18 C7 O C sing 1.36 N N
21 C3 N2 C N sing 1.47 N N
22 O10 C1 O C doub 1.22 N N
23 C6 C7 C C doub 1.38 N Y
24 C6 C4 C C sing 1.4 N Y
25 C25 C14 C C sing 1.53 N N
26 N2 C1 N C sing 1.35 N N
27 N2 C14 N C sing 1.46 N N
28 C7 C11 C C sing 1.39 N Y
29 C1 C4 C C sing 1.48 N N
30 C4 C12 C C doub 1.4 N Y
31 C14 C26 C C sing 1.53 N N
32 C11 O20 C O sing 1.36 N N
33 C11 C15 C C doub 1.39 N Y
34 O20 C29 O C sing 1.43 N N
35 C12 C15 C C sing 1.38 N Y
36 C3 H1 C H sing 1.09 N N
37 C3 H2 C H sing 1.09 N N
38 C5 H3 C H sing 1.09 N N
39 C6 H4 C H sing 1.08 N N
40 N8 H5 N H sing 1.01 N N
41 C9 H7 C H sing 1.09 N N
42 C12 H8 C H sing 1.08 N N
43 C13 H9 C H sing 1.09 N N
44 C13 H10 C H sing 1.09 N N
45 C14 H11 C H sing 1.09 N N
46 C15 H12 C H sing 1.08 N N
47 C16 H13 C H sing 1.09 N N
48 C16 H14 C H sing 1.09 N N
49 C17 H15 C H sing 1.09 N N
50 C17 H16 C H sing 1.09 N N
51 C21 H17 C H sing 1.09 N N
52 C21 H18 C H sing 1.09 N N
53 C23 H19 C H sing 1.09 N N
54 C23 H20 C H sing 1.09 N N
55 C24 H21 C H sing 1.09 N N
56 C24 H22 C H sing 1.09 N N
57 C25 H23 C H sing 1.09 N N
58 C25 H24 C H sing 1.09 N N
59 C25 H25 C H sing 1.09 N N
60 C26 H26 C H sing 1.09 N N
61 C26 H27 C H sing 1.09 N N
62 C26 H28 C H sing 1.09 N N
63 C27 H29 C H sing 1.08 N N
64 C28 H30 C H sing 1.08 N N
65 C29 H31 C H sing 1.09 N N
66 C29 H32 C H sing 1.09 N N
67 C29 H33 C H sing 1.09 N N
68 C30 H34 C H sing 1.09 N N
69 C30 H35 C H sing 1.09 N N
70 C30 H36 C H sing 1.09 N N
71 C31 H37 C H sing 1.08 N N
72 C32 H38 C H sing 1.08 N N
73 C33 H39 C H sing 1.08 N N



0LT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0LT 4gj7 Open in New Window Bound ligand 2 1