 |
TPS : Summary
Code 
|
TPS
|
One-letter code 
|
X
|
Molecule name 
|
THIAMIN PHOSPHATE
|
Systematic names 
|
|
Formula 
|
C12 H18 N4 O4 P S
|
Formal charge 
|
1
|
Molecular weight 
|
345.334 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N |
SMILES
|
CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O |
Canonical SMILES
|
CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O |
|
IUPAC InChI  | InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 |
IUPAC InChI key  | HZSAJDVWZRBGIF-UHFFFAOYSA-O |
|
wwPDB Information |
Atom count 
|
40 (22 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
1999-07-08
|
Last modified at 
|
2011-06-04
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
TPS : Atoms of Molecule
Total Number of Atoms: 40
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CM2 |
C |
CM2 |
N |
N |
N |
0 |
6.64 |
1.925 |
1.411 |
2 |
N3 |
N |
N3 |
N |
Y |
N |
1 |
1.37 |
-0.86 |
-0.733 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
1.362 |
-2.067 |
-0.278 |
4 |
S1 |
S |
S1 |
N |
Y |
N |
0 |
0.015 |
-2.302 |
0.748 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.491 |
-0.635 |
0.48 |
6 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.392 |
-0.066 |
-0.347 |
7 |
CM4 |
C |
CM4 |
N |
N |
N |
0 |
0.278 |
1.367 |
-0.8 |
8 |
C6 |
C |
C6 |
N |
N |
N |
0 |
-1.704 |
0.03 |
1.077 |
9 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-2.903 |
-0.166 |
0.147 |
10 |
O7 |
O |
O7 |
N |
N |
N |
0 |
-4.053 |
0.465 |
0.712 |
11 |
N1A |
N |
N1A |
N |
Y |
N |
0 |
4.613 |
2.09 |
0.071 |
12 |
C2A |
C |
C2A |
N |
Y |
N |
0 |
5.526 |
1.307 |
0.606 |
13 |
N3A |
N |
N3A |
N |
Y |
N |
0 |
5.493 |
-0.002 |
0.458 |
14 |
C4A |
C |
C4A |
N |
Y |
N |
0 |
4.525 |
-0.581 |
-0.247 |
15 |
N4A |
N |
N4A |
N |
N |
N |
0 |
4.494 |
-1.957 |
-0.401 |
16 |
C5A |
C |
C5A |
N |
Y |
N |
0 |
3.541 |
0.221 |
-0.828 |
17 |
C6A |
C |
C6A |
N |
Y |
N |
0 |
3.616 |
1.588 |
-0.645 |
18 |
C7A |
C |
C7A |
N |
N |
N |
0 |
2.424 |
-0.39 |
-1.635 |
19 |
P1 |
P |
P1 |
N |
N |
N |
0 |
-5.497 |
0.457 |
0.0 |
20 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-5.901 |
-0.938 |
-0.281 |
21 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-6.58 |
1.143 |
0.974 |
22 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-5.418 |
1.282 |
-1.38 |
23 |
HM21 |
H |
HM21 |
N |
N |
N |
0 |
6.339 |
1.992 |
2.457 |
24 |
HM22 |
H |
HM22 |
N |
N |
N |
0 |
7.534 |
1.306 |
1.33 |
25 |
HM23 |
H |
HM23 |
N |
N |
N |
0 |
6.853 |
2.923 |
1.03 |
26 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.1 |
-2.82 |
-0.512 |
27 |
HM41 |
H |
HM41 |
N |
N |
N |
0 |
-0.392 |
1.425 |
-1.658 |
28 |
HM42 |
H |
HM42 |
N |
N |
N |
0 |
-0.121 |
1.974 |
0.013 |
29 |
HM43 |
H |
HM43 |
N |
N |
N |
0 |
1.263 |
1.739 |
-1.082 |
30 |
H61 |
H |
H61 |
N |
N |
N |
0 |
-1.921 |
-0.414 |
2.048 |
31 |
H62 |
H |
H62 |
N |
N |
N |
0 |
-1.51 |
1.096 |
1.2 |
32 |
H71 |
H |
H71 |
N |
N |
N |
0 |
-2.685 |
0.278 |
-0.825 |
33 |
H72 |
H |
H72 |
N |
N |
N |
0 |
-3.096 |
-1.232 |
0.023 |
34 |
H41N |
H |
H41N |
N |
N |
N |
0 |
5.181 |
-2.507 |
0.007 |
35 |
H42N |
H |
H42N |
N |
N |
N |
0 |
3.784 |
-2.371 |
-0.916 |
36 |
H6A |
H |
H6A |
N |
N |
N |
0 |
2.872 |
2.239 |
-1.08 |
37 |
H7A1 |
H |
H7A1 |
N |
N |
N |
0 |
2.81 |
-1.23 |
-2.212 |
38 |
H7A2 |
H |
H7A2 |
N |
N |
N |
0 |
2.015 |
0.359 |
-2.314 |
39 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
-7.474 |
1.173 |
0.609 |
40 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
-5.159 |
2.207 |
-1.272 |
TPS : Chemical Bonds
Total Number of Bonds: 41
TPS : Used in PDB Entries
Total Number of PDB Entries: 10
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