Chemical Components in the PDB

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EYE : Summary

Code

EYE

One-letter code

X

Molecule name

[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium

Formula

C21 H23 N2 S

Formal charge

1

Molecular weight

335.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4
SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C
Canonical SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C

IUPAC InChI

InChI=1S/C21H22N2S/c1-4-23-19-9-6-15(13-22-3)11-18(19)17-8-7-16(12-20(17)23)21-10-5-14(2)24-21/h5-12,22H,4,13H2,1-3H3/p+1

IUPAC InChI key

AYQRLKNUUZAQQN-UHFFFAOYSA-O
EYE

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-04

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned



EYE : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -0.788 1.669 -0.247
2 C1 C C1 N Y N 0 -2.092 1.213 -0.315
3 C2 C C2 N Y N 0 -2.073 -0.19 -0.292
4 C3 C C3 N Y N 0 -3.266 -0.906 -0.35
5 C4 C C4 N Y N 0 -4.466 -0.231 -0.428
6 C5 C C5 N Y N 0 -4.487 1.155 -0.45
7 C6 C C6 N Y N 0 -3.313 1.875 -0.393
8 C7 C C7 N N N 0 -5.759 -1.003 -0.49
9 C8 C C8 N Y N 0 0.091 0.601 -0.188
10 C9 C C9 N Y N 0 -0.656 -0.588 -0.206
11 C10 C C10 N Y N 0 -0.012 -1.824 -0.155
12 C11 C C11 N Y N 0 1.351 -1.883 -0.086
13 C12 C C12 N Y N 0 2.107 -0.706 -0.067
14 C13 C C13 N Y N 0 1.476 0.534 -0.11
15 C14 C C14 N N N 0 -0.392 3.08 -0.246
16 C15 C C15 N Y N 0 3.581 -0.78 0.008
17 C16 C C16 N Y N 0 4.302 -1.918 0.056
18 C17 C C17 N Y N 0 5.668 -1.733 0.117
19 C18 C C18 N Y N 0 6.067 -0.457 0.119
20 S1 S S1 N Y N 0 4.667 0.604 0.04
21 C19 C C19 N N N 0 7.501 0.003 0.18
22 C20 C C20 N N N 0 -0.336 3.592 1.195
23 N2 N N2 N N N 1 -6.257 -1.233 0.873
24 C21 C C21 N N N 0 -7.517 -1.985 0.813
25 H1 H H1 N N N 0 -3.252 -1.986 -0.333
26 H2 H H2 N N N 0 -5.432 1.675 -0.512
27 H3 H H3 N N N 0 -3.341 2.955 -0.411
28 H4 H H4 N N N 0 -6.496 -0.432 -1.055
29 H5 H H5 N N N 0 -5.587 -1.961 -0.98
30 H6 H H6 N N N 0 -0.591 -2.735 -0.169
31 H7 H H7 N N N 0 1.847 -2.842 -0.053
32 H8 H H8 N N N 0 2.062 1.441 -0.095
33 H9 H H9 N N N 0 0.59 3.182 -0.707
34 H10 H H10 N N N 0 -1.121 3.662 -0.81
35 H11 H H11 N N N 0 3.847 -2.897 0.049
36 H12 H H12 N N N 0 6.364 -2.558 0.161
37 H13 H H13 N N N 0 7.895 0.1 -0.832
38 H15 H H15 N N N 0 8.093 -0.727 0.732
39 H16 H H16 N N N 0 0.393 3.01 1.759
40 H14 H H14 N N N 0 7.552 0.968 0.684
41 H17 H H17 N N N 0 -0.042 4.642 1.196
42 H18 H H18 N N N 0 -1.318 3.49 1.656
43 H19 H H19 N N N 0 -5.575 -1.761 1.396
44 H20 H H20 N N N 0 -6.416 -0.346 1.327
45 H21 H H21 N N N 0 -8.255 -1.415 0.248
46 H22 H H22 N N N 0 -7.346 -2.943 0.322
47 H23 H H23 N N N 0 -7.887 -2.156 1.824



EYE : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C17 C16 C C sing 1.38 N Y
2 C17 C18 C C doub 1.34 N Y
3 C19 C18 C C sing 1.51 N N
4 C16 C15 C C doub 1.35 N Y
5 C18 S1 C S sing 1.76 N Y
6 C15 S1 C S sing 1.76 N Y
7 C15 C12 C C sing 1.48 N N
8 C11 C12 C C doub 1.4 N Y
9 C11 C10 C C sing 1.37 N Y
10 C12 C13 C C sing 1.39 N Y
11 C10 C9 C C doub 1.39 N Y
12 C13 C8 C C doub 1.39 N Y
13 C9 C8 C C sing 1.4 N Y
14 C9 C2 C C sing 1.47 N Y
15 C8 N1 C N sing 1.38 N Y
16 C2 C3 C C doub 1.39 N Y
17 C2 C1 C C sing 1.4 N Y
18 C3 C4 C C sing 1.38 N Y
19 N1 C1 N C sing 1.38 N Y
20 N1 C14 N C sing 1.47 N N
21 C1 C6 C C doub 1.39 N Y
22 C14 C20 C C sing 1.53 N N
23 C4 C7 C C sing 1.51 N N
24 C4 C5 C C doub 1.39 N Y
25 C7 N2 C N sing 1.47 N N
26 N2 C21 N C sing 1.47 N N
27 C6 C5 C C sing 1.38 N Y
28 C3 H1 C H sing 1.08 N N
29 C5 H2 C H sing 1.08 N N
30 C6 H3 C H sing 1.08 N N
31 C7 H4 C H sing 1.09 N N
32 C7 H5 C H sing 1.09 N N
33 C10 H6 C H sing 1.08 N N
34 C11 H7 C H sing 1.08 N N
35 C13 H8 C H sing 1.08 N N
36 C14 H9 C H sing 1.09 N N
37 C14 H10 C H sing 1.09 N N
38 C16 H11 C H sing 1.08 N N
39 C17 H12 C H sing 1.08 N N
40 C19 H13 C H sing 1.09 N N
41 C19 H14 C H sing 1.09 N N
42 C19 H15 C H sing 1.09 N N
43 C20 H16 C H sing 1.09 N N
44 C20 H17 C H sing 1.09 N N
45 C20 H18 C H sing 1.09 N N
46 N2 H19 N H sing 1.01 N N
47 N2 H20 N H sing 1.01 N N
48 C21 H21 C H sing 1.09 N N
49 C21 H22 C H sing 1.09 N N
50 C21 H23 C H sing 1.09 N N



EYE : Used in PDB Entries

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