Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EXN : Summary

Code

EXN

One-letter code

X

Molecule name

[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium

Formula

C20 H21 N2 O

Formal charge

1

Molecular weight

305.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4
SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C
Canonical SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C

IUPAC InChI

InChI=1S/C20H20N2O/c1-3-22-18-9-6-14(13-21-2)11-17(18)16-8-7-15(12-19(16)22)20-5-4-10-23-20/h4-12,21H,3,13H2,1-2H3/p+1

IUPAC InChI key

UTFNBBWDJPFLJT-UHFFFAOYSA-O
EXN

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-03

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned



EXN : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O O O1 N Y N 0 5.041 0.353 0.084
2 N1 N N1 N Y N 0 -0.182 1.697 -0.243
3 N2 N N2 N N N 1 -5.623 -1.268 0.855
4 C1 C C1 N Y N 0 0.631 -1.788 -0.156
5 C2 C C2 N Y N 0 1.993 -1.833 -0.075
6 C3 C C3 N Y N 0 2.736 -0.648 -0.043
7 C4 C C4 N Y N 0 2.092 0.586 -0.094
8 C5 C C5 N Y N 0 0.707 0.638 -0.178
9 C6 C C6 N Y N 0 -0.026 -0.559 -0.209
10 C7 C C7 N Y N 0 -1.482 1.227 -0.316
11 C8 C C8 N Y N 0 -1.447 -0.176 -0.298
12 C9 C C9 N Y N 0 -2.633 -0.904 -0.359
13 C10 C C10 N Y N 0 -3.84 -0.242 -0.438
14 C11 C C11 N Y N 0 -3.876 1.143 -0.456
15 C12 C C12 N Y N 0 -2.71 1.876 -0.391
16 C13 C C13 N N N 0 0.197 3.112 -0.231
17 C14 C C14 N N N 0 0.245 3.614 1.214
18 C15 C C15 N N N 0 -5.124 -1.028 -0.505
19 C16 C C16 N N N 0 -6.875 -2.033 0.79
20 C17 C C17 N Y N 0 4.21 -0.706 0.046
21 C18 C C18 N Y N 0 4.962 -1.837 0.103
22 C19 C C19 N Y N 0 6.308 -1.426 0.178
23 C20 C C20 N Y N 0 6.311 -0.079 0.164
24 H1 H H1 N N N 0 -4.936 -1.79 1.378
25 H2 H H2 N N N 0 -5.793 -0.384 1.312
26 H3 H H3 N N N 0 0.061 -2.705 -0.18
27 H4 H H4 N N N 0 2.498 -2.786 -0.035
28 H5 H H5 N N N 0 2.668 1.5 -0.07
29 H6 H H6 N N N 0 -2.607 -1.984 -0.346
30 H7 H H7 N N N 0 -4.826 1.653 -0.518
31 H8 H H8 N N N 0 -2.75 2.955 -0.4
32 H9 H H9 N N N 0 1.179 3.228 -0.689
33 H10 H H10 N N N 0 -0.537 3.69 -0.792
34 H11 H H11 N N N 0 0.527 4.667 1.223
35 H12 H H12 N N N 0 -0.737 3.497 1.672
36 H13 H H13 N N N 0 0.979 3.036 1.775
37 H14 H H14 N N N 0 -4.941 -1.982 -0.999
38 H15 H H15 N N N 0 -5.866 -0.463 -1.07
39 H16 H H16 N N N 0 -7.617 -1.469 0.225
40 H17 H H17 N N N 0 -6.692 -2.988 0.296
41 H18 H H18 N N N 0 -7.245 -2.211 1.799
42 H19 H H19 N N N 0 4.598 -2.854 0.093
43 H20 H H20 N N N 0 7.173 -2.069 0.237
44 H21 H H21 N N N 0 7.188 0.55 0.209



EXN : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C18 C C sing 1.41 N Y
2 C19 C20 C C doub 1.35 N Y
3 C18 C17 C C doub 1.36 N Y
4 C20 O C O sing 1.34 N Y
5 C17 O C O sing 1.35 N Y
6 C17 C3 C C sing 1.48 N N
7 C2 C3 C C doub 1.4 N Y
8 C2 C1 C C sing 1.37 N Y
9 C3 C4 C C sing 1.39 N Y
10 C1 C6 C C doub 1.39 N Y
11 C4 C5 C C doub 1.39 N Y
12 C6 C5 C C sing 1.4 N Y
13 C6 C8 C C sing 1.47 N Y
14 C5 N1 C N sing 1.38 N Y
15 C8 C9 C C doub 1.39 N Y
16 C8 C7 C C sing 1.4 N Y
17 C9 C10 C C sing 1.38 N Y
18 N1 C7 N C sing 1.38 N Y
19 N1 C13 N C sing 1.46 N N
20 C7 C12 C C doub 1.39 N Y
21 C14 C13 C C sing 1.53 N N
22 C10 C15 C C sing 1.51 N N
23 C10 C11 C C doub 1.39 N Y
24 C15 N2 C N sing 1.47 N N
25 N2 C16 N C sing 1.47 N N
26 C12 C11 C C sing 1.38 N Y
27 N2 H1 N H sing 1.01 N N
28 N2 H2 N H sing 1.01 N N
29 C1 H3 C H sing 1.08 N N
30 C2 H4 C H sing 1.08 N N
31 C4 H5 C H sing 1.08 N N
32 C9 H6 C H sing 1.08 N N
33 C11 H7 C H sing 1.08 N N
34 C12 H8 C H sing 1.08 N N
35 C13 H9 C H sing 1.09 N N
36 C13 H10 C H sing 1.09 N N
37 C14 H11 C H sing 1.09 N N
38 C14 H12 C H sing 1.09 N N
39 C14 H13 C H sing 1.09 N N
40 C15 H14 C H sing 1.09 N N
41 C15 H15 C H sing 1.09 N N
42 C16 H16 C H sing 1.09 N N
43 C16 H17 C H sing 1.09 N N
44 C16 H18 C H sing 1.09 N N
45 C18 H19 C H sing 1.08 N N
46 C19 H20 C H sing 1.08 N N
47 C20 H21 C H sing 1.08 N N



EXN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EXN 6ggc Open in New Window Bound ligand 2 1