Chemical Components in the PDB

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LEK : Summary

Code

LEK

One-letter code

X

Molecule name

1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine

Formula

C19 H19 N3 S

Formal charge

0

Molecular weight

321.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
SMILES OpenEye OEToolkits 2.0.7 CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC
Canonical SMILES CACTVS 3.385 CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c2ccc(cc2c3c1cc(cc3)c4cscn4)CNC

IUPAC InChI

InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3

IUPAC InChI key

BYZRRANZUUJGLQ-UHFFFAOYSA-N
LEK

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-09

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned



LEK : 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 C4 C C1 N Y N 0 -4.3 -1.055 -0.429
2 C5 C C2 N Y N 0 -4.21 0.328 -0.428
3 C6 C C3 N N N 0 -5.464 1.161 -0.498
4 N1 N N1 N N N 0 -5.946 1.436 0.862
5 C7 C C4 N N N 0 -7.169 2.249 0.833
6 C8 C C5 N Y N 0 -2.979 0.944 -0.364
7 N2 N N2 N Y N 0 4.585 -0.622 -0.048
8 C9 C C6 N Y N 0 -1.822 0.172 -0.299
9 C10 C C7 N Y N 0 -0.387 0.501 -0.222
10 C11 C C8 N Y N 0 0.318 1.703 -0.188
11 C12 C C9 N Y N 0 1.682 1.695 -0.114
12 C13 C C10 N Y N 0 2.378 0.484 -0.073
13 C14 C C11 N Y N 0 3.858 0.485 0.006
14 C15 C C12 N Y N 0 4.585 1.613 0.14
15 C3 C C13 N Y N 0 -3.163 -1.832 -0.359
16 C2 C C14 N Y N 0 -1.91 -1.229 -0.299
17 C18 C C15 N Y N 0 0.3 -0.723 -0.181
18 N N N3 N Y N 0 -0.629 -1.747 -0.228
19 C1 C C16 N N N 0 -0.304 -3.175 -0.205
20 C C C17 N N N 0 -0.269 -3.668 1.243
21 C17 C C18 N Y N 0 1.687 -0.723 -0.106
22 C16 C C19 N Y N 0 5.864 -0.49 0.031
23 S S S1 N Y N 0 6.286 1.158 0.192
24 H1 H H1 N N N 0 -5.269 -1.529 -0.48
25 H2 H H2 N N N 0 -5.247 2.102 -1.004
26 H3 H H3 N N N 0 -6.23 0.619 -1.053
27 H4 H H4 N N N 0 -6.093 0.579 1.374
28 H6 H H6 N N N 0 -7.504 2.438 1.853
29 H7 H H7 N N N 0 -6.964 3.197 0.336
30 H8 H H8 N N N 0 -7.948 1.714 0.288
31 H9 H H9 N N N 0 -2.911 2.022 -0.364
32 H10 H H10 N N N 0 -0.215 2.642 -0.22
33 H11 H H11 N N N 0 2.225 2.628 -0.088
34 H12 H H12 N N N 0 4.194 2.618 0.203
35 H13 H H13 N N N 0 -3.244 -2.909 -0.356
36 H14 H H14 N N N 0 -1.062 -3.73 -0.759
37 H15 H H15 N N N 0 0.671 -3.333 -0.666
38 H16 H H16 N N N 0 0.489 -3.114 1.797
39 H17 H H17 N N N 0 -1.244 -3.51 1.704
40 H18 H H18 N N N 0 -0.027 -4.731 1.26
41 H19 H H19 N N N 0 2.228 -1.657 -0.074
42 H20 H H20 N N N 0 6.57 -1.307 0.001



LEK : 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 S C15 S C sing 1.76 N Y
2 S C16 S C sing 1.71 N Y
3 C15 C14 C C doub 1.35 N Y
4 C16 N2 C N doub 1.29 N Y
5 C14 N2 C N sing 1.33 N Y
6 C14 C13 C C sing 1.48 N N
7 C12 C13 C C doub 1.4 N Y
8 C12 C11 C C sing 1.37 N Y
9 C13 C17 C C sing 1.39 N Y
10 C11 C10 C C doub 1.39 N Y
11 C17 C18 C C doub 1.39 N Y
12 C10 C18 C C sing 1.4 N Y
13 C10 C9 C C sing 1.47 N Y
14 C18 N C N sing 1.38 N Y
15 C9 C8 C C doub 1.39 N Y
16 C9 C2 C C sing 1.4 N Y
17 C8 C5 C C sing 1.38 N Y
18 N C2 N C sing 1.38 N Y
19 N C1 N C sing 1.46 N N
20 C2 C3 C C doub 1.39 N Y
21 C1 C C C sing 1.53 N N
22 C5 C6 C C sing 1.51 N N
23 C5 C4 C C doub 1.39 N Y
24 C6 N1 C N sing 1.47 N N
25 N1 C7 N C sing 1.47 N N
26 C3 C4 C C sing 1.38 N Y
27 C4 H1 C H sing 1.08 N N
28 C6 H2 C H sing 1.09 N N
29 C6 H3 C H sing 1.09 N N
30 N1 H4 N H sing 1.01 N N
31 C7 H6 C H sing 1.09 N N
32 C7 H7 C H sing 1.09 N N
33 C7 H8 C H sing 1.09 N N
34 C8 H9 C H sing 1.08 N N
35 C11 H10 C H sing 1.08 N N
36 C12 H11 C H sing 1.08 N N
37 C15 H12 C H sing 1.08 N N
38 C3 H13 C H sing 1.08 N N
39 C1 H14 C H sing 1.09 N N
40 C1 H15 C H sing 1.09 N N
41 C H16 C H sing 1.09 N N
42 C H17 C H sing 1.09 N N
43 C H18 C H sing 1.09 N N
44 C17 H19 C H sing 1.08 N N
45 C16 H20 C H sing 1.08 N N



LEK : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
LEK 6si0 Open in New Window Bound ligand 2 1
LEK 6si4 Open in New Window Bound ligand 2 1