Chemical Components in the PDB

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TFL : Summary

Code

TFL

One-letter code

X

Molecule name

2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
OpenEye OEToolkits 1.5.0 2-(4-dimethylaminophenyl)-3-methyl-1,3-benzothiazol-3-ium-6-ol

Formula

C16 H17 N2 O S

Formal charge

1

Molecular weight

285.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3
SMILES CACTVS 3.341 CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
SMILES OpenEye OEToolkits 1.5.0 C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O
Canonical SMILES CACTVS 3.341 CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O

IUPAC InChI

InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1

IUPAC InChI key

NOVJJPLRUMZSDK-UHFFFAOYSA-O
TFL

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



TFL : 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 C2 C C2 N Y N 0 -5.432 -0.263 8.426
2 C3 C C3 N Y N 0 -5.909 0.388 7.288
3 C4 C C4 N Y N 0 -5.11 0.475 6.148
4 C5 C C5 N Y N 0 -3.832 -0.088 6.143
5 C6 C C6 N Y N 0 -3.357 -0.739 7.283
6 C7 C C7 N Y N 0 -4.156 -0.827 8.423
7 C8 C C8 N Y N 0 -3.009 0.002 4.966
8 N1 N N1 N Y N 1 -2.154 0.955 4.664
9 C9 C C9 N Y N 0 -1.495 0.789 3.467
10 S1 S S1 N Y N 0 -3.054 -1.2 3.751
11 C10 C C10 N Y N 0 -1.87 -0.373 2.804
12 C11 C C11 N Y N 0 -1.307 -0.716 1.567
13 C12 C C12 N Y N 0 -0.354 0.151 1.02
14 C13 C C13 N Y N 0 0.024 1.318 1.684
15 C14 C C14 N Y N 0 -0.54 1.656 2.918
16 O3 O O3 N N N 0 0.213 -0.152 -0.182
17 N2 N N2 N N N 0 -6.24 -0.352 9.578
18 C15 C C15 N N N 0 -7.684 -0.393 9.461
19 C16 C C16 N N N 0 -5.636 -0.417 10.894
20 C17 C C17 N N N 0 -1.93 2.092 5.531
21 H3 H H3 N N N 0 -6.901 0.831 7.279
22 H4 H H4 N N N 0 -5.495 0.986 5.269
23 H6 H H6 N N N 0 -2.365 -1.185 7.296
24 H7 H H7 N N N 0 -3.775 -1.336 9.305
25 H11 H H11 N N N 0 -1.6 -1.624 1.049
26 H13 H H13 N N N 0 0.767 1.978 1.242
27 H14 H H14 N N N 0 -0.234 2.568 3.42
28 HA H HA N N N 0 1.068 -0.589 -0.047
29 H151 H 1H15 N N N 0 -8.145 -0.206 10.434
30 H152 H 2H15 N N N 0 -8.006 -1.374 9.101
31 H153 H 3H15 N N N 0 -8.028 0.369 8.756
32 H161 H 1H16 N N N 0 -6.222 0.171 11.606
33 H162 H 2H16 N N N 0 -4.618 -0.019 10.863
34 H163 H 3H16 N N N 0 -5.597 -1.453 11.241
35 H171 H 1H17 N N N 0 -1.404 2.868 4.968
36 H172 H 2H17 N N N 0 -2.882 2.488 5.895
37 H173 H 3H17 N N N 0 -1.326 1.787 6.391



TFL : 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 C2 C3 C C sing 1.4 N Y
2 C2 C7 C C doub 1.4 N Y
3 C2 N2 C N sing 1.41 N N
4 C3 C4 C C doub 1.39 N Y
5 C3 H3 C H sing 1.09 N N
6 C4 C5 C C sing 1.4 N Y
7 C4 H4 C H sing 1.09 N N
8 C5 C6 C C doub 1.4 N Y
9 C5 C8 C C sing 1.44 N Y
10 C6 C7 C C sing 1.39 N Y
11 C6 H6 C H sing 1.09 N N
12 C7 H7 C H sing 1.09 N N
13 C8 N1 C N doub 1.32 N Y
14 C8 S1 C S sing 1.71 N Y
15 N1 C9 N C sing 1.38 N Y
16 N1 C17 N C sing 1.45 N N
17 C9 C10 C C sing 1.39 N Y
18 C9 C14 C C doub 1.4 N Y
19 S1 C10 S C sing 1.73 N Y
20 C10 C11 C C doub 1.4 N Y
21 C11 C12 C C sing 1.4 N Y
22 C11 H11 C H sing 1.09 N N
23 C12 C13 C C doub 1.39 N Y
24 C12 O3 C O sing 1.36 N N
25 C13 C14 C C sing 1.4 N Y
26 C13 H13 C H sing 1.09 N N
27 C14 H14 C H sing 1.09 N N
28 O3 HA O H sing 0.97 N N
29 N2 C15 N C sing 1.45 N N
30 N2 C16 N C sing 1.45 N N
31 C15 H151 C H sing 1.09 N N
32 C15 H152 C H sing 1.09 N N
33 C15 H153 C H sing 1.09 N N
34 C16 H161 C H sing 1.09 N N
35 C16 H162 C H sing 1.09 N N
36 C16 H163 C H sing 1.09 N N
37 C17 H171 C H sing 1.09 N N
38 C17 H172 C H sing 1.09 N N
39 C17 H173 C H sing 1.09 N N



TFL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
TFL 2j3q Open in New Window Bound ligand 1 1