Chemical Components in the PDB

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JWX : Summary

Code

JWX

One-letter code

X

Molecule name

(1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
OpenEye OEToolkits 2.0.7 (1~{R})-~{N}-(1~{H}-indol-3-ylmethyl)-~{N}-methyl-1-naphthalen-1-yl-ethanamine

Formula

C22 H22 N2

Formal charge

0

Molecular weight

314.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(c1cccc2ccccc21)N(C)Cc1c[NH]c2ccccc21
SMILES CACTVS 3.385 C[CH](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4
Canonical SMILES CACTVS 3.385 C[C@@H](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4

IUPAC InChI

InChI=1S/C22H22N2/c1-16(19-12-7-9-17-8-3-4-10-20(17)19)24(2)15-18-14-23-22-13-6-5-11-21(18)22/h3-14,16,23H,15H2,1-2H3/t16-/m1/s1

IUPAC InChI key

SKQKRKDBQBKZJK-MRXNPFEDSA-N
JWX

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-30

Last modified at

2021-09-03

Status

Released

Obsoleted

Not Assigned



JWX : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C23 C C1 N N N 0 -0.882 -2.792 1.019
2 N1 N N1 N N N 0 -0.295 -1.518 0.582
3 C20 C C2 R N N 0 1.171 -1.561 0.657
4 C5 C C3 N Y N 0 1.723 -0.168 0.499
5 C6 C C4 N Y N 0 3.007 0.026 -0.037
6 C11 C C5 N Y N 0 3.804 -1.061 -0.436
7 C12 C C6 N Y N 0 5.043 -0.834 -0.952
8 C13 C C7 N Y N 0 5.537 0.462 -1.09
9 C14 C C8 N Y N 0 4.794 1.539 -0.714
10 C1 C C9 N Y N 0 3.51 1.344 -0.178
11 C2 C C10 N Y N 0 2.713 2.431 0.221
12 C3 C C11 N Y N 0 1.474 2.205 0.736
13 C4 C C12 N Y N 0 0.978 0.909 0.87
14 C21 C C13 N N N 0 1.596 -2.127 2.014
15 C22 C C14 N N N 0 -0.743 -1.169 -0.773
16 C24 C C15 N Y N 0 -2.231 -0.933 -0.765
17 C25 C C16 N Y N 0 -3.179 -1.793 -1.17
18 N2 N N2 N Y N 0 -4.416 -1.23 -1.015
19 C26 C C17 N Y N 0 -4.292 0.038 -0.493
20 C27 C C18 N Y N 0 -2.918 0.277 -0.307
21 C34 C C19 N Y N 0 -5.209 1.025 -0.146
22 C33 C C20 N Y N 0 -4.763 2.223 0.367
23 C32 C C21 N Y N 0 -3.406 2.457 0.542
24 C31 C C22 N Y N 0 -2.489 1.499 0.215
25 H1 H H1 N N N 0 -0.691 -2.935 2.082
26 H2 H H2 N N N 0 -1.958 -2.776 0.843
27 H3 H H3 N N N 0 -0.434 -3.611 0.456
28 H5 H H5 N N N 0 1.558 -2.197 -0.139
29 H6 H H6 N N N 0 3.435 -2.07 -0.334
30 H7 H H7 N N N 0 5.653 -1.671 -1.258
31 H8 H H8 N N N 0 6.523 0.614 -1.502
32 H9 H H9 N N N 0 5.19 2.537 -0.827
33 H10 H H10 N N N 0 3.083 3.441 0.119
34 H11 H H11 N N N 0 0.864 3.042 1.042
35 H12 H H12 N N N 0 -0.008 0.757 1.282
36 H13 H H13 N N N 0 1.197 -3.135 2.128
37 H14 H H14 N N N 0 2.684 -2.159 2.07
38 H15 H H15 N N N 0 1.21 -1.491 2.81
39 H16 H H16 N N N 0 -0.233 -0.264 -1.102
40 H17 H H17 N N N 0 -0.508 -1.987 -1.454
41 H18 H H18 N N N 0 -2.992 -2.782 -1.561
42 H19 H H19 N N N 0 -5.256 -1.661 -1.24
43 H20 H H20 N N N 0 -6.267 0.852 -0.279
44 H21 H H21 N N N 0 -5.477 2.988 0.635
45 H22 H H22 N N N 0 -3.073 3.402 0.945
46 H23 H H23 N N N 0 -1.435 1.688 0.354



JWX : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C33 C34 C C doub 1.38 N Y
2 C33 C32 C C sing 1.39 N Y
3 C34 C26 C C sing 1.39 N Y
4 C32 C31 C C doub 1.37 N Y
5 C26 N2 C N sing 1.38 N Y
6 C26 C27 C C doub 1.41 N Y
7 N2 C25 N C sing 1.37 N Y
8 C31 C27 C C sing 1.4 N Y
9 C27 C24 C C sing 1.46 N Y
10 C25 C24 C C doub 1.34 N Y
11 C24 C22 C C sing 1.51 N N
12 C22 N1 C N sing 1.47 N N
13 C23 N1 C N sing 1.47 N N
14 N1 C20 N C sing 1.47 N N
15 C4 C3 C C doub 1.39 N Y
16 C4 C5 C C sing 1.36 N Y
17 C20 C21 C C sing 1.53 N N
18 C20 C5 C C sing 1.51 N N
19 C3 C2 C C sing 1.36 N Y
20 C5 C6 C C doub 1.4 N Y
21 C2 C1 C C doub 1.41 N Y
22 C6 C1 C C sing 1.42 N Y
23 C6 C11 C C sing 1.41 N Y
24 C1 C14 C C sing 1.4 N Y
25 C11 C12 C C doub 1.36 N Y
26 C14 C13 C C doub 1.36 N Y
27 C12 C13 C C sing 1.39 N Y
28 C23 H1 C H sing 1.09 N N
29 C23 H2 C H sing 1.09 N N
30 C23 H3 C H sing 1.09 N N
31 C20 H5 C H sing 1.09 N N
32 C11 H6 C H sing 1.08 N N
33 C12 H7 C H sing 1.08 N N
34 C13 H8 C H sing 1.08 N N
35 C14 H9 C H sing 1.08 N N
36 C2 H10 C H sing 1.08 N N
37 C3 H11 C H sing 1.08 N N
38 C4 H12 C H sing 1.08 N N
39 C21 H13 C H sing 1.09 N N
40 C21 H14 C H sing 1.09 N N
41 C21 H15 C H sing 1.09 N N
42 C22 H16 C H sing 1.09 N N
43 C22 H17 C H sing 1.09 N N
44 C25 H18 C H sing 1.08 N N
45 N2 H19 N H sing 0.97 N N
46 C34 H20 C H sing 1.08 N N
47 C33 H21 C H sing 1.08 N N
48 C32 H22 C H sing 1.08 N N
49 C31 H23 C H sing 1.08 N N



JWX : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
JWX 7rzc Open in New Window Bound ligand 3 1
JWX 7sqe Open in New Window Bound ligand 3 1