Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LNJ : Summary

Code

LNJ

One-letter code

X

Molecule name

4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine
OpenEye OEToolkits 2.0.7 4-[4-[(4-methoxyphenyl)methyl]phenyl]-1,3-thiazol-2-amine

Formula

C17 H16 N2 O S

Formal charge

0

Molecular weight

296.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc(c1nc(sc1)N)ccc2Cc3ccc(cc3)OC
SMILES CACTVS 3.385 COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Cc2ccc(cc2)c3csc(n3)N
Canonical SMILES CACTVS 3.385 COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Cc2ccc(cc2)c3csc(n3)N

IUPAC InChI

InChI=1S/C17H16N2OS/c1-20-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)16-11-21-17(18)19-16/h2-9,11H,10H2,1H3,(H2,18,19)

IUPAC InChI key

GGCCOFFVKJCRKJ-UHFFFAOYSA-N
LNJ

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-06

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned



LNJ : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 0.043 1.617 0.898
2 C11 C C2 N Y N 0 1.31 1.071 0.936
3 C12 C C3 N N N 0 -2.045 2.249 -0.327
4 C13 C C4 N Y N 0 -3.065 1.172 -0.058
5 C20 C C8 N N N 0 -6.368 -2.481 -0.455
6 C15 C C5 N Y N 0 -4.539 -0.533 -0.866
7 C17 C C6 N Y N 0 -4.397 -0.079 1.488
8 C18 C C7 N Y N 0 -3.463 0.907 1.239
9 N01 N N1 N Y N 0 3.963 -0.093 0.925
10 C02 C C9 N Y N 0 5.14 -0.629 0.834
11 S03 S S1 N Y N 0 5.429 -1.13 -0.829
12 C04 C C10 N Y N 0 3.835 -0.534 -1.288
13 C05 C C11 N Y N 0 3.242 -0.029 -0.193
14 C06 C C12 N Y N 0 1.881 0.56 -0.228
15 C07 C C13 N Y N 0 1.168 0.602 -1.425
16 C08 C C14 N Y N 0 -0.098 1.15 -1.451
17 C09 C C15 N Y N 0 -0.662 1.652 -0.292
18 C14 C C16 N Y N 0 -3.604 0.455 -1.11
19 C16 C C17 N Y N 0 -4.936 -0.804 0.435
20 O19 O O1 N N N 0 -5.856 -1.775 0.678
21 N21 N N2 N N N 0 6.032 -0.785 1.883
22 H1 H H1 N N N 0 -0.4 2.013 1.799
23 H2 H H2 N N N 0 1.858 1.041 1.866
24 H3 H H3 N N N 0 -2.228 2.685 -1.309
25 H4 H H4 N N N 0 -2.126 3.024 0.435
26 H5 H H5 N N N 0 -4.96 -1.093 -1.688
27 H6 H H6 N N N 0 -4.707 -0.286 2.502
28 H7 H H7 N N N 0 -3.043 1.472 2.058
29 H8 H H8 N N N 0 -6.855 -1.778 -1.131
30 H9 H H9 N N N 0 -5.548 -2.977 -0.974
31 H10 H H10 N N N 0 -7.091 -3.226 -0.122
32 H11 H H11 N N N 0 3.408 -0.569 -2.28
33 H12 H H12 N N N 0 1.605 0.208 -2.33
34 H13 H H13 N N N 0 -0.652 1.184 -2.378
35 H14 H H14 N N N 0 -3.295 0.667 -2.123
36 H15 H H15 N N N 0 6.896 -1.198 1.727
37 H16 H H16 N N N 0 5.793 -0.48 2.772



LNJ : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N21 C02 N C sing 1.39 N N
2 C02 S03 C S sing 1.76 N Y
3 C02 N01 C N doub 1.3 N Y
4 S03 C04 S C sing 1.76 N Y
5 N01 C05 N C sing 1.33 N Y
6 C05 C04 C C doub 1.34 N Y
7 C05 C06 C C sing 1.48 N N
8 O19 C20 O C sing 1.43 N N
9 O19 C16 O C sing 1.36 N N
10 C07 C06 C C doub 1.39 N Y
11 C07 C08 C C sing 1.38 N Y
12 C06 C11 C C sing 1.39 N Y
13 C16 C17 C C doub 1.39 N Y
14 C16 C15 C C sing 1.39 N Y
15 C08 C09 C C doub 1.38 N Y
16 C17 C18 C C sing 1.38 N Y
17 C15 C14 C C doub 1.38 N Y
18 C18 C13 C C doub 1.38 N Y
19 C11 C10 C C doub 1.38 N Y
20 C14 C13 C C sing 1.38 N Y
21 C09 C10 C C sing 1.38 N Y
22 C09 C12 C C sing 1.51 N N
23 C13 C12 C C sing 1.51 N N
24 C10 H1 C H sing 1.08 N N
25 C11 H2 C H sing 1.08 N N
26 C12 H3 C H sing 1.09 N N
27 C12 H4 C H sing 1.09 N N
28 C15 H5 C H sing 1.08 N N
29 C17 H6 C H sing 1.08 N N
30 C18 H7 C H sing 1.08 N N
31 C20 H8 C H sing 1.09 N N
32 C20 H9 C H sing 1.09 N N
33 C20 H10 C H sing 1.09 N N
34 C04 H11 C H sing 1.08 N N
35 C07 H12 C H sing 1.08 N N
36 C08 H13 C H sing 1.08 N N
37 C14 H14 C H sing 1.08 N N
38 N21 H15 N H sing 0.97 N N
39 N21 H16 N H sing 0.97 N N



LNJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LNJ 6o5h Open in New Window Bound ligand 3 1