Chemical Components in the PDB

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L0R : Summary

Code

L0R

One-letter code

X

Molecule name

1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone
OpenEye OEToolkits 1.7.6 1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)piperidin-1-yl]-2-phenoxy-ethanone

Formula

C23 H26 N2 O3

Formal charge

0

Molecular weight

378.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N3C(C(=O)N2Cc1ccccc1CC2)CCCC3)COc4ccccc4
SMILES CACTVS 3.370 O=C(COc1ccccc1)N2CCCC[CH]2C(=O)N3CCc4ccccc4C3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)OCC(=O)N2CCCCC2C(=O)N3CCc4ccccc4C3
Canonical SMILES CACTVS 3.370 O=C(COc1ccccc1)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)OCC(=O)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3

IUPAC InChI

InChI=1S/C23H26N2O3/c26-22(17-28-20-10-2-1-3-11-20)25-14-7-6-12-21(25)23(27)24-15-13-18-8-4-5-9-19(18)16-24/h1-5,8-11,21H,6-7,12-17H2/t21-/m1/s1

IUPAC InChI key

CJQMUNJPWNNVDR-OAQYLSRUSA-N
L0R

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-21

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



L0R : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N N N 0 -0.925 -3.988 -0.054
2 C02 C C02 N N N 0 -1.227 -2.713 -0.847
3 C04 C C04 R N N 0 0.819 -1.626 0.167
4 C05 C C05 N N N 0 1.098 -2.914 0.948
5 C06 C C06 N N N 0 0.587 -4.113 0.146
6 C07 C C07 N N N 0 1.194 -0.433 1.008
7 C10 C C10 N Y N 0 6.127 0.781 -2.012
8 C11 C C11 N N N 0 -1.35 -0.491 0.174
9 C13 C C13 N N N 0 -2.795 -0.408 -0.246
10 C15 C C15 N Y N 0 -4.662 1.054 -0.077
11 C16 C C16 N Y N 0 -5.271 2.228 0.344
12 C17 C C17 N Y N 0 -7.32 1.529 -0.68
13 C18 C C18 N Y N 0 -6.714 0.362 -1.106
14 C19 C C19 N Y N 0 -6.599 2.463 0.041
15 C20 C C20 N Y N 0 -5.386 0.122 -0.806
16 C21 C C21 N Y N 0 4.783 0.469 -1.964
17 C22 C C22 N Y N 0 5.996 1.643 0.219
18 C23 C C23 N Y N 0 6.736 1.374 -0.914
19 C24 C C24 N Y N 0 4.644 1.325 0.272
20 C25 C C25 N Y N 0 4.037 0.744 -0.826
21 C26 C C26 N N N 0 2.568 0.404 -0.845
22 C27 C C27 N N N 0 2.399 1.689 1.305
23 C28 C C28 N N N 0 3.906 1.625 1.55
24 H1 H H1 N N N 0 -1.418 -3.938 0.916
25 H10 H H10 N N N 0 6.702 0.564 -2.9
26 H11 H H11 N N N 0 -2.861 -0.448 -1.333
27 H12 H H12 N N N 0 -3.347 -1.245 0.182
28 H13 H H13 N N N 0 -4.708 2.957 0.908
29 H14 H H14 N N N 0 -8.358 1.714 -0.915
30 H15 H H15 N N N 0 -7.279 -0.366 -1.669
31 H16 H H16 N N N 0 -7.073 3.376 0.368
32 H17 H H17 N N N 0 -4.913 -0.79 -1.138
33 H18 H H18 N N N 0 4.309 0.0070 -2.817
34 H19 H H19 N N N 0 6.471 2.104 1.071
35 H2 H H2 N N N 0 -1.293 -4.854 -0.605
36 H20 H H20 N N N 0 7.786 1.624 -0.947
37 H21 H H21 N N N 0 2.436 -0.614 -1.212
38 H22 H H22 N N N 0 2.044 1.096 -1.504
39 H23 H H23 N N N 0 2.153 2.598 0.756
40 H24 H H24 N N N 0 1.87 1.679 2.257
41 H25 H H25 N N N 0 4.118 0.843 2.279
42 H26 H H26 N N N 0 4.246 2.583 1.944
43 H3 H H3 N N N 0 -0.811 -2.799 -1.851
44 H4 H H4 N N N 0 -2.306 -2.567 -0.908
45 H5 H H5 N N N 0 1.401 -1.622 -0.754
46 H6 H H6 N N N 0 2.171 -3.015 1.111
47 H7 H H7 N N N 0 0.586 -2.874 1.91
48 H8 H H8 N N N 0 0.806 -5.033 0.689
49 H9 H H9 N N N 0 1.081 -4.138 -0.825
50 N03 N N03 N N N 0 -0.614 -1.57 -0.156
51 N09 N N09 N N N 0 2.019 0.509 0.511
52 O08 O O08 N N N 0 0.753 -0.322 2.132
53 O12 O O12 N N N 0 -0.85 0.413 0.809
54 O14 O O14 N N N 0 -3.357 0.821 0.219



L0R : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C06 C01 C C sing 1.53 N N
2 C06 C05 C C sing 1.53 N N
3 C01 C02 C C sing 1.53 N N
4 C05 C04 C C sing 1.53 N N
5 C02 N03 C N sing 1.47 N N
6 O08 C07 O C doub 1.21 N N
7 C04 N03 C N sing 1.47 N N
8 C04 C07 C C sing 1.51 N N
9 N03 C11 N C sing 1.35 N N
10 C07 N09 C N sing 1.35 N N
11 N09 C26 N C sing 1.47 N N
12 N09 C27 N C sing 1.47 N N
13 C11 C13 C C sing 1.51 N N
14 C11 O12 C O doub 1.21 N N
15 C13 O14 C O sing 1.43 N N
16 C26 C25 C C sing 1.51 N N
17 C27 C28 C C sing 1.53 N N
18 C20 C18 C C doub 1.38 N Y
19 C20 C15 C C sing 1.39 N Y
20 C18 C17 C C sing 1.38 N Y
21 O14 C15 O C sing 1.36 N N
22 C25 C21 C C doub 1.39 N Y
23 C25 C24 C C sing 1.38 N Y
24 C15 C16 C C doub 1.39 N Y
25 C28 C24 C C sing 1.51 N N
26 C21 C10 C C sing 1.38 N Y
27 C24 C22 C C doub 1.39 N Y
28 C17 C19 C C doub 1.38 N Y
29 C16 C19 C C sing 1.38 N Y
30 C10 C23 C C doub 1.39 N Y
31 C22 C23 C C sing 1.38 N Y
32 C01 H1 C H sing 1.09 N N
33 C01 H2 C H sing 1.09 N N
34 C02 H3 C H sing 1.09 N N
35 C02 H4 C H sing 1.09 N N
36 C04 H5 C H sing 1.09 N N
37 C05 H6 C H sing 1.09 N N
38 C05 H7 C H sing 1.09 N N
39 C06 H8 C H sing 1.09 N N
40 C06 H9 C H sing 1.09 N N
41 C10 H10 C H sing 1.08 N N
42 C13 H11 C H sing 1.09 N N
43 C13 H12 C H sing 1.09 N N
44 C16 H13 C H sing 1.08 N N
45 C17 H14 C H sing 1.08 N N
46 C18 H15 C H sing 1.08 N N
47 C19 H16 C H sing 1.08 N N
48 C20 H17 C H sing 1.08 N N
49 C21 H18 C H sing 1.08 N N
50 C22 H19 C H sing 1.08 N N
51 C23 H20 C H sing 1.08 N N
52 C26 H21 C H sing 1.09 N N
53 C26 H22 C H sing 1.09 N N
54 C27 H23 C H sing 1.09 N N
55 C27 H24 C H sing 1.09 N N
56 C28 H25 C H sing 1.09 N N
57 C28 H26 C H sing 1.09 N N



L0R : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L0R 4eyw Open in New Window Bound ligand 2 1