Chemical Components in the PDB

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0M2 : Summary

Code

0M2

One-letter code

X

Molecule name

(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol

Formula

C19 H20 N2 O

Formal charge

0

Molecular weight

292.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4
SMILES CACTVS 3.370 C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
SMILES OpenEye OEToolkits 1.7.6 CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O

IUPAC InChI

InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1

IUPAC InChI key

KUHCFTHIRUPZQC-CYBMUJFWSA-N
0M2

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned



0M2 : 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 N N 0 -0.351 0.322 -0.591
2 C2 C C2 N N N 0 0.074 -0.947 -0.552
3 C3 C C3 N Y N 0 0.397 1.523 -0.167
4 C4 C C4 N N N 0 -1.761 0.349 -1.147
5 C5 C C5 N Y N 0 1.388 -1.431 -0.081
6 C6 C C6 N N N 0 -1.025 -1.849 -1.079
7 C7 C C7 N Y N 0 1.776 1.619 -0.374
8 C8 C C8 N Y N 0 -0.286 2.575 0.444
9 N9 N N9 N N N 0 -2.261 -1.04 -1.028
10 C10 C C10 N Y N 0 2.55 -0.685 -0.308
11 C11 C C11 N Y N 0 1.47 -2.655 0.584
12 N12 N N12 N N N 0 2.488 0.562 -0.949
13 C13 C C13 N Y N 0 2.451 2.766 0.015
14 C14 C C14 N Y N 0 0.401 3.709 0.833
15 C15 C C15 N N N 0 -2.963 -1.231 0.248
16 C16 C C16 N Y N 0 3.775 -1.178 0.115
17 C17 C C17 N Y N 0 2.698 -3.13 1.004
18 C18 C C18 N Y N 0 1.763 3.806 0.617
19 C19 C C19 R N N 0 -4.347 -0.584 0.171
20 C20 C C20 N Y N 0 3.846 -2.396 0.768
21 C21 C C21 N N N 0 -5.078 -0.783 1.5
22 O22 O O22 N N N 0 -4.205 0.814 -0.09
23 H1 H H1 N N N 0 -2.384 1.025 -0.561
24 H2 H H2 N N N 0 -1.749 0.658 -2.192
25 H3 H H3 N N N 0 -0.813 -2.141 -2.107
26 H4 H H4 N N N 0 -1.123 -2.732 -0.447
27 H5 H H5 N N N 0 -1.351 2.503 0.613
28 H7 H H7 N N N 0 0.576 -3.23 0.769
29 H8 H H8 N N N 0 2.941 0.69 -1.798
30 H9 H H9 N N N 0 3.515 2.848 -0.151
31 H10 H H10 N N N 0 -0.128 4.523 1.307
32 H11 H H11 N N N 0 -3.071 -2.297 0.447
33 H12 H H12 N N N 0 -2.389 -0.767 1.051
34 H13 H H13 N N N 0 4.675 -0.61 -0.066
35 H14 H H14 N N N 0 2.761 -4.077 1.519
36 H15 H H15 N N N 0 2.293 4.697 0.92
37 H16 H H16 N N N 0 -4.92 -1.047 -0.632
38 H17 H H17 N N N 0 4.802 -2.775 1.096
39 H18 H H18 N N N 0 -6.064 -0.322 1.445
40 H19 H H19 N N N 0 -5.186 -1.849 1.699
41 H20 H H20 N N N 0 -4.505 -0.319 2.303
42 H21 H H21 N N N 0 -5.045 1.29 -0.152



0M2 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C2 C C sing 1.52 N N
2 C6 N9 C N sing 1.48 N N
3 C5 C11 C C doub 1.4 N Y
4 C5 C10 C C sing 1.4 N Y
5 C5 C2 C C sing 1.48 N N
6 N12 C10 N C sing 1.4 N N
7 N12 C7 N C sing 1.4 N N
8 C20 C16 C C sing 1.38 N Y
9 C20 C17 C C doub 1.38 N Y
10 C16 C10 C C doub 1.39 N Y
11 C11 C17 C C sing 1.38 N Y
12 C15 N9 C N sing 1.47 N N
13 C15 C19 C C sing 1.53 N N
14 C2 C1 C C doub 1.34 N N
15 N9 C4 N C sing 1.48 N N
16 O22 C19 O C sing 1.43 N N
17 C1 C4 C C sing 1.52 N N
18 C1 C3 C C sing 1.48 N N
19 C7 C3 C C doub 1.4 N Y
20 C7 C13 C C sing 1.39 N Y
21 C19 C21 C C sing 1.53 N N
22 C3 C8 C C sing 1.4 N Y
23 C13 C18 C C doub 1.38 N Y
24 C8 C14 C C doub 1.38 N Y
25 C18 C14 C C sing 1.38 N Y
26 C4 H1 C H sing 1.09 N N
27 C4 H2 C H sing 1.09 N N
28 C6 H3 C H sing 1.09 N N
29 C6 H4 C H sing 1.09 N N
30 C8 H5 C H sing 1.08 N N
31 C11 H7 C H sing 1.08 N N
32 N12 H8 N H sing 0.97 N N
33 C13 H9 C H sing 1.08 N N
34 C14 H10 C H sing 1.08 N N
35 C15 H11 C H sing 1.09 N N
36 C15 H12 C H sing 1.09 N N
37 C16 H13 C H sing 1.08 N N
38 C17 H14 C H sing 1.08 N N
39 C18 H15 C H sing 1.08 N N
40 C19 H16 C H sing 1.09 N N
41 C20 H17 C H sing 1.08 N N
42 C21 H18 C H sing 1.09 N N
43 C21 H19 C H sing 1.09 N N
44 C21 H20 C H sing 1.09 N N
45 O22 H21 O H sing 0.97 N N



0M2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0M2 4gj9 Open in New Window Bound ligand 2 1