The Biofilms Structural Database
|
|
The Biofilms Structural Database |
anthranilate |
|
|---|---|
3H77 |
|
Code
COW | |
|
Name |
Anthraniloyl-coenzyme A |
|
Molecular Weight |
886.65 |
|
Isomeric SMILES |
CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N |
|
Formula |
C28H41N8O17P3S |
|
Identifiers |
S-[2-[3-[[(2R)-4-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 2-aminobenzenecarbothioate |
|
Formal Charge |
0 |
|
InChI |
InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 |
|
Atom Count |
98 |
|
InChIKey |
XLURBJBQJZCJHJ-TYHXJLICSA-N |
|
PDB codes |
3H77 |
|
Type |
NON-POLYMER |
|
Chiral Atom Count |
7 |
|
Chiral Atoms |
C1', C2', C3', C4', C87, P1, P2 |
|
Bond Count |
101 |
|
Aromatic Bond Count |
16 |
|
Leaving Atoms |
n/a |