 |
RT0 : Summary
Code 
|
RT0
|
One-letter code 
|
P
|
Molecule name 
|
(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
|
Systematic names 
|
|
Formula 
|
C13 H13 F N4 O2
|
Formal charge 
|
0
|
Molecular weight 
|
276.266 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3 |
SMILES
|
CACTVS |
3.385 |
OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3ccc(F)cc3 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F |
|
IUPAC InChI  | InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1 |
IUPAC InChI key  | ZOARAQYNIFGSNI-QWRGUYRKSA-N |
Is part of  |
TDV
|
|
wwPDB Information |
Atom count 
|
33 (20 without Hydrogen)
|
Polymer type 
|
Amino Acid
|
Type description 
|
L-PEPTIDE LINKING
|
Type code 
|
ATOMP
|
Is modified 
|
Yes
|
Standard parent 
|
PRO
|
Defined at 
|
2013-04-23
|
Last modified at 
|
2014-09-05
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|
|
RT0 : Atoms of Molecule
Total Number of Atoms: 33
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
F35 |
F |
F35 |
N |
N |
N |
0 |
-6.305 |
-1.63 |
0.054 |
2 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
-5.108 |
-1.005 |
0.059 |
3 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
-5.006 |
0.288 |
0.546 |
4 |
C30 |
C |
C30 |
N |
Y |
N |
0 |
-3.784 |
0.93 |
0.553 |
5 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
-3.984 |
-1.661 |
-0.417 |
6 |
C34 |
C |
C34 |
N |
Y |
N |
0 |
-2.759 |
-1.026 |
-0.413 |
7 |
C29 |
C |
C29 |
N |
Y |
N |
0 |
-2.653 |
0.276 |
0.071 |
8 |
C27 |
C |
C27 |
N |
Y |
N |
0 |
-1.337 |
0.963 |
0.076 |
9 |
N26 |
N |
N26 |
N |
Y |
N |
0 |
-1.078 |
2.209 |
0.512 |
10 |
N25 |
N |
N25 |
N |
Y |
N |
0 |
0.175 |
2.45 |
0.356 |
11 |
C28 |
C |
C28 |
N |
Y |
N |
0 |
-0.146 |
0.456 |
-0.355 |
12 |
N24 |
N |
N24 |
N |
Y |
N |
0 |
0.769 |
1.433 |
-0.161 |
13 |
C22 |
C |
C22 |
S |
N |
N |
0 |
2.196 |
1.346 |
-0.481 |
14 |
C21 |
C |
C21 |
N |
N |
N |
0 |
2.421 |
0.479 |
-1.737 |
15 |
C23 |
C |
C23 |
N |
N |
N |
0 |
2.959 |
0.567 |
0.623 |
16 |
C8 |
C |
C8 |
S |
N |
N |
0 |
4.172 |
0.013 |
-0.167 |
17 |
C6 |
C |
C6 |
N |
N |
N |
0 |
4.721 |
-1.216 |
0.51 |
18 |
O7 |
O |
O7 |
N |
N |
N |
0 |
4.436 |
-2.313 |
0.094 |
19 |
N9 |
N |
N9 |
N |
N |
N |
0 |
3.63 |
-0.331 |
-1.498 |
20 |
H31 |
H |
H31 |
N |
N |
N |
0 |
-5.884 |
0.794 |
0.92 |
21 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-4.067 |
-2.671 |
-0.791 |
22 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-3.706 |
1.938 |
0.932 |
23 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-1.883 |
-1.538 |
-0.784 |
24 |
H28 |
H |
H28 |
N |
N |
N |
0 |
0.03 |
-0.526 |
-0.77 |
25 |
H22 |
H |
H22 |
N |
N |
N |
0 |
2.62 |
2.34 |
-0.618 |
26 |
H211 |
H |
H211 |
N |
N |
N |
0 |
1.563 |
-0.174 |
-1.896 |
27 |
H212 |
H |
H212 |
N |
N |
N |
0 |
2.569 |
1.118 |
-2.608 |
28 |
H231 |
H |
H231 |
N |
N |
N |
0 |
3.284 |
1.236 |
1.419 |
29 |
H232 |
H |
H232 |
N |
N |
N |
0 |
2.349 |
-0.244 |
1.021 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.946 |
0.775 |
-0.256 |
31 |
H1 |
H |
H1 |
N |
N |
Y |
0 |
3.423 |
-1.317 |
-1.561 |
32 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
5.528 |
-1.091 |
1.576 |
33 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
5.856 |
-1.908 |
1.976 |
RT0 : Chemical Bonds
Total Number of Bonds: 35
RT0 : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
RT0 |
4bcd  |
Sub-component
|
1 |
1 |
|