Chemical Components in the PDB

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DSM : Summary

Code

DSM

One-letter code

X

Molecule name

3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine
OpenEye OEToolkits 1.5.0 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine

Formula

C18 H22 N2

Formal charge

0

Molecular weight

266.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cc3c(cc1)CCc2c(cccc2)N3CCCNC
SMILES CACTVS 3.341 CNCCCN1c2ccccc2CCc3ccccc13
SMILES OpenEye OEToolkits 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3
Canonical SMILES CACTVS 3.341 CNCCCN1c2ccccc2CCc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3

IUPAC InChI

InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

IUPAC InChI key

HCYAFALTSJYZDH-UHFFFAOYSA-N
DSM

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



DSM : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.073 -2.142 1.299
2 C10 C C10 N Y N 0 -0.567 2.119 1.628
3 C11 C C11 N Y N 0 -0.522 1.284 0.52
4 C12 C C12 N Y N 0 -0.811 1.751 -0.739
5 C13 C C13 N Y N 0 -1.879 -1.151 -0.737
6 C14 C C14 N Y N 0 -1.054 -1.1 0.363
7 C15 C C15 N N N 0 1.184 -0.391 1.072
8 C16 C C16 N N N 0 2.123 -0.383 -0.135
9 C17 C C17 N N N 0 3.56 -0.618 0.335
10 C18 C C18 N N N 0 5.854 -0.833 -0.41
11 C2 C C2 N Y N 0 -1.924 -3.212 1.149
12 C3 C C3 N Y N 0 -2.773 -3.254 0.058
13 C4 C C4 N Y N 0 -2.749 -2.237 -0.868
14 C5 C C5 N N N 0 -1.94 -0.164 -1.876
15 C6 C C6 N N N 0 -0.796 0.819 -1.913
16 C7 C C7 N Y N 0 -1.125 3.089 -0.92
17 C8 C C8 N Y N 0 -1.159 3.936 0.173
18 C9 C C9 N Y N 0 -0.886 3.456 1.441
19 H1 H H1 N N N 0 -0.41 -2.104 2.151
20 H10 H H10 N N N 0 -0.352 1.732 2.614
21 H151 H H151 N N N 0 1.187 -1.382 1.528
22 H152 H H152 N N N 0 1.522 0.345 1.801
23 H161 H H161 N N N 0 2.059 0.582 -0.639
24 H162 H H162 N N N 0 1.834 -1.174 -0.827
25 H171 H H171 N N N 0 3.624 -1.582 0.839
26 H172 H H172 N N N 0 3.85 0.173 1.027
27 H181 H H181 N N N 0 6.501 -0.822 -1.287
28 H182 H H182 N N N 0 6.16 -0.043 0.277
29 H183 H H183 N N N 0 5.934 -1.799 0.089
30 H2 H H2 N N N 0 -1.929 -4.011 1.875
31 H3 H H3 N N N 0 -3.454 -4.083 -0.067
32 H4 H H4 N N N 0 -3.417 -2.279 -1.716
33 H51 H H51 N N N 0 -1.949 -0.719 -2.814
34 H52 H H52 N N N 0 -2.873 0.394 -1.8
35 H61 H H61 N N N 0 0.144 0.267 -1.914
36 H62 H H62 N N N 0 -0.862 1.404 -2.83
37 H7 H H7 N N N 0 -1.341 3.468 -1.908
38 H8 H H8 N N N 0 -1.401 4.979 0.035
39 H9 H H9 N N N 0 -0.924 4.122 2.29
40 HN2 H HN2 N N N 0 4.374 0.25 -1.345
41 N1 N N1 N N N 0 -0.175 -0.059 0.636
42 N2 N N2 N N N 0 4.463 -0.609 -0.824



DSM : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 N2 C N sing 1.47 N N
2 C18 H181 C H sing 1.09 N N
3 C18 H182 C H sing 1.09 N N
4 C18 H183 C H sing 1.09 N N
5 N2 C17 N C sing 1.47 N N
6 N2 HN2 N H sing 1.01 N N
7 C17 C16 C C sing 1.53 N N
8 C17 H171 C H sing 1.09 N N
9 C17 H172 C H sing 1.09 N N
10 C16 C15 C C sing 1.53 N N
11 C16 H161 C H sing 1.09 N N
12 C16 H162 C H sing 1.09 N N
13 C15 N1 C N sing 1.47 N N
14 C15 H151 C H sing 1.09 N N
15 C15 H152 C H sing 1.09 N N
16 N1 C11 N C sing 1.39 N N
17 N1 C14 N C sing 1.39 N N
18 C14 C1 C C sing 1.4 N Y
19 C14 C13 C C doub 1.38 N Y
20 C1 C2 C C doub 1.38 N Y
21 C1 H1 C H sing 1.08 N N
22 C2 C3 C C sing 1.38 N Y
23 C2 H2 C H sing 1.08 N N
24 C3 C4 C C doub 1.38 N Y
25 C3 H3 C H sing 1.08 N N
26 C4 C13 C C sing 1.4 N Y
27 C4 H4 C H sing 1.08 N N
28 C13 C5 C C sing 1.51 N N
29 C5 C6 C C sing 1.51 N N
30 C5 H51 C H sing 1.09 N N
31 C5 H52 C H sing 1.09 N N
32 C6 C12 C C sing 1.5 N N
33 C6 H61 C H sing 1.09 N N
34 C6 H62 C H sing 1.09 N N
35 C12 C11 C C doub 1.37 N Y
36 C12 C7 C C sing 1.39 N Y
37 C11 C10 C C sing 1.39 N Y
38 C7 C8 C C doub 1.38 N Y
39 C7 H7 C H sing 1.08 N N
40 C8 C9 C C sing 1.38 N Y
41 C8 H8 C H sing 1.08 N N
42 C9 C10 C C doub 1.39 N Y
43 C9 H9 C H sing 1.08 N N
44 C10 H10 C H sing 1.08 N N



DSM : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
DSM 2qb4 Open in New Window Bound ligand 2 1
DSM 2qju Open in New Window Bound ligand 1 1