Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2N0 : Summary

Code

2N0

One-letter code

X

Molecule name

1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
OpenEye OEToolkits 1.9.2 2-ethyl-1-(phenylmethyl)-6,7-dihydro-5H-indol-4-one

Formula

C17 H19 N O

Formal charge

0

Molecular weight

253.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1cc(n(c1CCC2)Cc3ccccc3)CC
SMILES CACTVS 3.385 CCc1cc2C(=O)CCCc2n1Cc3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CCc1cc2c(n1Cc3ccccc3)CCCC2=O
Canonical SMILES CACTVS 3.385 CCc1cc2C(=O)CCCc2n1Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1cc2c(n1Cc3ccccc3)CCCC2=O

IUPAC InChI

InChI=1S/C17H19NO/c1-2-14-11-15-16(9-6-10-17(15)19)18(14)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3

IUPAC InChI key

WAZKIRPFJTZRDA-UHFFFAOYSA-N
2N0

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



2N0 : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O1 N N N 0 -4.205 0.047 -1.276
2 C16 C C1 N N N 0 -3.269 -0.492 -0.725
3 C4 C C2 N Y N 0 -2.04 0.228 -0.374
4 C3 C C3 N Y N 0 -1.562 1.546 -0.751
5 C15 C C4 N N N 0 -3.285 -1.965 -0.339
6 C14 C C5 N N N 0 -2.684 -2.104 1.063
7 C13 C C6 N N N 0 -1.207 -1.697 1.063
8 C5 C C7 N Y N 0 -1.073 -0.326 0.456
9 N N N1 N Y N 0 -0.085 0.566 0.579
10 C2 C C8 N Y N 0 -0.368 1.695 -0.141
11 C1 C C9 N N N 0 0.515 2.913 -0.237
12 C C C10 N N N 0 0.074 3.945 0.802
13 C6 C C11 N N N 0 1.13 0.363 1.373
14 C7 C C12 N Y N 0 2.194 -0.268 0.512
15 C12 C C13 N Y N 0 3.07 0.53 -0.2
16 C11 C C14 N Y N 0 4.046 -0.049 -0.99
17 C10 C C15 N Y N 0 4.145 -1.426 -1.068
18 C9 C C16 N Y N 0 3.269 -2.223 -0.356
19 C8 C C17 N Y N 0 2.297 -1.645 0.438
20 H1 H H1 N N N 0 -2.06 2.261 -1.39
21 H2 H H2 N N N 0 -4.311 -2.332 -0.337
22 H3 H H3 N N N 0 -2.691 -2.537 -1.052
23 H4 H H4 N N N 0 -3.233 -1.464 1.754
24 H5 H H5 N N N 0 -2.77 -3.14 1.39
25 H6 H H6 N N N 0 -0.835 -1.676 2.088
26 H8 H H8 N N N 0 1.55 2.627 -0.049
27 H11 H H11 N N N 0 -0.961 4.231 0.613
28 H7 H H7 N N N 0 -0.631 -2.416 0.481
29 H9 H H9 N N N 0 0.433 3.343 -1.235
30 H10 H H10 N N N 0 0.712 4.826 0.733
31 H12 H H12 N N N 0 0.156 3.515 1.8
32 H13 H H13 N N N 0 1.486 1.324 1.744
33 H14 H H14 N N N 0 0.908 -0.292 2.215
34 H15 H H15 N N N 0 2.992 1.605 -0.139
35 H16 H H16 N N N 0 4.73 0.574 -1.546
36 H17 H H17 N N N 0 4.907 -1.878 -1.685
37 H18 H H18 N N N 0 3.346 -3.299 -0.417
38 H19 H H19 N N N 0 1.615 -2.268 0.998



2N0 : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C15 C C sing 1.53 N N
2 C14 C13 C C sing 1.53 N N
3 C15 C16 C C sing 1.52 N N
4 C16 O C O doub 1.21 N N
5 C16 C4 C C sing 1.47 N N
6 C13 C5 C C sing 1.51 N N
7 C4 C5 C C doub 1.39 N Y
8 C4 C3 C C sing 1.45 N Y
9 C5 N C N sing 1.34 N Y
10 C3 C2 C C doub 1.35 N Y
11 N C6 N C sing 1.47 N N
12 N C2 N C sing 1.37 N Y
13 C6 C7 C C sing 1.51 N N
14 C2 C1 C C sing 1.51 N N
15 C8 C7 C C doub 1.38 N Y
16 C8 C9 C C sing 1.38 N Y
17 C7 C12 C C sing 1.38 N Y
18 C9 C10 C C doub 1.38 N Y
19 C1 C C C sing 1.53 N N
20 C12 C11 C C doub 1.38 N Y
21 C10 C11 C C sing 1.38 N Y
22 C3 H1 C H sing 1.08 N N
23 C15 H2 C H sing 1.09 N N
24 C15 H3 C H sing 1.09 N N
25 C14 H4 C H sing 1.09 N N
26 C14 H5 C H sing 1.09 N N
27 C13 H6 C H sing 1.09 N N
28 C13 H7 C H sing 1.09 N N
29 C1 H8 C H sing 1.09 N N
30 C1 H9 C H sing 1.09 N N
31 C H10 C H sing 1.09 N N
32 C H11 C H sing 1.09 N N
33 C H12 C H sing 1.09 N N
34 C6 H13 C H sing 1.09 N N
35 C6 H14 C H sing 1.09 N N
36 C12 H15 C H sing 1.08 N N
37 C11 H16 C H sing 1.08 N N
38 C10 H17 C H sing 1.08 N N
39 C9 H18 C H sing 1.08 N N
40 C8 H19 C H sing 1.08 N N



2N0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2N0 4pce Open in New Window Bound ligand 1 1