Chemical Components in the PDB

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LCU : Summary

Code

LCU

One-letter code

X

Molecule name

2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 2-[(1~{S},5~{R})-3-bicyclo[3.1.0]hexanyl]-~{N}-(4-methylpyridin-3-yl)ethanamide

Formula

C14 H18 N2 O

Formal charge

0

Molecular weight

230.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)CC1CC2CC2C1
SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CC2C[CH]3C[CH]3C2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CC2CC3CC3C2
Canonical SMILES CACTVS 3.385 Cc1ccncc1NC(=O)CC2C[C@@H]3C[C@@H]3C2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)CC2C[C@H]3C[C@H]3C2

IUPAC InChI

InChI=1S/C14H18N2O/c1-9-2-3-15-8-13(9)16-14(17)6-10-4-11-7-12(11)5-10/h2-3,8,10-12H,4-7H2,1H3,(H,16,17)/t10-,11+,12-

IUPAC InChI key

WEHZCBNACMTKKE-ZSBIGDGJSA-N
LCU

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



LCU : Atoms of Molecule

Total Number of Atoms: 35
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 1.138 0.932 0.344
2 C4 C C1 N Y N 0 2.308 -1.183 0.472
3 C5 C C2 N Y N 0 2.306 0.177 0.19
4 C6 C C3 N N N 0 -0.067 0.332 0.274
5 C7 C C4 N N N 0 -1.319 1.118 0.566
6 C8 C C5 N N N 0 -2.54 0.208 0.417
7 C10 C C6 R N N 0 -4.299 -0.48 -1.127
8 C13 C C7 N N N 0 -3.833 0.952 0.831
9 N N N2 N Y N 0 3.408 -1.896 0.332
10 C1 C C8 N Y N 0 3.483 0.778 -0.25
11 C11 C C9 N N N 0 -4.882 -1.323 0.008
12 C2 C C10 N Y N 0 4.613 -0.011 -0.388
13 C9 C C11 N N N 0 -2.799 -0.123 -1.074
14 C12 C C12 S N N 0 -4.956 0.203 0.084
15 C C C13 N N N 0 3.526 2.25 -0.569
16 O O O1 N N N 0 -0.144 -0.841 -0.024
17 C3 C C14 N Y N 0 4.539 -1.357 -0.077
18 H1 H H1 N N N 0 1.195 1.887 0.506
19 H2 H H2 N N N 0 1.401 -1.659 0.814
20 H3 H H3 N N N 0 -1.276 1.504 1.584
21 H4 H H4 N N N 0 -1.398 1.949 -0.135
22 H5 H H5 N N N 0 -2.414 -0.704 1.001
23 H6 H H6 N N N 0 -4.783 -0.492 -2.104
24 H7 H H7 N N N 0 -3.982 0.886 1.909
25 H8 H H8 N N N 0 -3.793 1.994 0.514
26 H9 H H9 N N N 0 -5.808 -1.862 -0.19
27 H10 H H10 N N N 0 -4.179 -1.826 0.673
28 H11 H H11 N N N 0 5.543 0.421 -0.727
29 H12 H H12 N N N 0 -2.591 0.745 -1.699
30 H13 H H13 N N N 0 -2.193 -0.973 -1.387
31 H14 H H14 N N N 0 -5.921 0.703 -0.002
32 H15 H H15 N N N 0 3.796 2.808 0.328
33 H16 H H16 N N N 0 4.266 2.432 -1.347
34 H17 H H17 N N N 0 2.545 2.575 -0.917
35 H18 H H18 N N N 0 5.418 -1.975 -0.179



LCU : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N C3 N C doub 1.32 N Y
2 N C4 N C sing 1.32 N Y
3 C3 C2 C C sing 1.38 N Y
4 C4 C5 C C doub 1.39 N Y
5 C2 C1 C C doub 1.39 N Y
6 C5 C1 C C sing 1.39 N Y
7 C5 N1 C N sing 1.4 N N
8 C1 C C C sing 1.51 N N
9 O C6 O C doub 1.21 N N
10 N1 C6 N C sing 1.35 N N
11 C6 C7 C C sing 1.51 N N
12 C9 C8 C C sing 1.55 N N
13 C9 C10 C C sing 1.54 N N
14 C8 C7 C C sing 1.53 N N
15 C8 C13 C C sing 1.55 N N
16 C10 C11 C C sing 1.53 N N
17 C10 C12 C C sing 1.54 N N
18 C11 C12 C C sing 1.53 N N
19 C13 C12 C C sing 1.54 N N
20 N1 H1 N H sing 0.97 N N
21 C4 H2 C H sing 1.08 N N
22 C7 H3 C H sing 1.09 N N
23 C7 H4 C H sing 1.09 N N
24 C8 H5 C H sing 1.09 N N
25 C10 H6 C H sing 1.09 N N
26 C13 H7 C H sing 1.09 N N
27 C13 H8 C H sing 1.09 N N
28 C11 H9 C H sing 1.09 N N
29 C11 H10 C H sing 1.09 N N
30 C2 H11 C H sing 1.08 N N
31 C9 H12 C H sing 1.09 N N
32 C9 H13 C H sing 1.09 N N
33 C12 H14 C H sing 1.09 N N
34 C H15 C H sing 1.09 N N
35 C H16 C H sing 1.09 N N
36 C H17 C H sing 1.09 N N
37 C3 H18 C H sing 1.08 N N



LCU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LCU 7gcd Open in New Window Bound ligand 1 1