|
1L8 : Summary
Code
|
1L8
|
One-letter code
|
X
|
Molecule name
|
8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
|
Systematic names
|
|
Formula
|
C23 H25 F4 N3 O3 S
|
Formal charge
|
0
|
Molecular weight
|
499.522 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F |
SMILES
|
CACTVS |
3.370 |
Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C(F)(F)F)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4 |
Canonical SMILES
|
CACTVS |
3.370 |
Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4 |
|
IUPAC InChI | InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1 |
IUPAC InChI key | JCKGSPAAPQRPBW-OAQYLSRUSA-N |
|
wwPDB Information |
Atom count
|
59 (34 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-03-15
|
Last modified at
|
2013-04-12
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
1L8 : Atoms of Molecule
Total Number of Atoms: 59
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
FAE |
F |
FAE |
N |
N |
N |
0 |
-3.592 |
2.522 |
-0.052 |
2 |
CBG |
C |
CBG |
N |
N |
N |
0 |
-2.275 |
2.986 |
-0.134 |
3 |
FAF |
F |
FAF |
N |
N |
N |
0 |
-2.272 |
4.298 |
-0.618 |
4 |
FAG |
F |
FAG |
N |
N |
N |
0 |
-1.691 |
2.956 |
1.137 |
5 |
CBB |
C |
CBB |
N |
Y |
N |
0 |
-1.488 |
2.104 |
-1.069 |
6 |
CD2 |
C |
CD2 |
N |
Y |
N |
0 |
-0.132 |
1.927 |
-0.874 |
7 |
CAJ |
C |
CAJ |
N |
Y |
N |
0 |
-2.125 |
1.467 |
-2.118 |
8 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
-1.403 |
0.658 |
-2.975 |
9 |
CD1 |
C |
CD1 |
N |
Y |
N |
0 |
-0.045 |
0.486 |
-2.784 |
10 |
CG |
C |
CG |
N |
Y |
N |
0 |
0.59 |
1.118 |
-1.732 |
11 |
CB |
C |
CB |
N |
N |
N |
0 |
2.07 |
0.926 |
-1.52 |
12 |
CA |
C |
CA |
R |
N |
N |
0 |
2.302 |
-0.276 |
-0.602 |
13 |
C |
C |
C |
N |
N |
N |
0 |
3.772 |
-0.395 |
-0.291 |
14 |
O |
O |
O |
N |
N |
N |
0 |
4.377 |
-1.4 |
-0.598 |
15 |
NBF |
N |
NBF |
N |
N |
N |
0 |
4.413 |
0.616 |
0.328 |
16 |
CAR |
C |
CAR |
N |
N |
N |
0 |
3.8 |
1.885 |
0.761 |
17 |
CAN |
C |
CAN |
N |
N |
N |
0 |
4.711 |
2.395 |
1.906 |
18 |
CAO |
C |
CAO |
N |
N |
N |
0 |
6.115 |
1.976 |
1.398 |
19 |
CAS |
C |
CAS |
N |
N |
N |
0 |
5.838 |
0.633 |
0.69 |
20 |
N |
N |
N |
N |
N |
N |
0 |
1.844 |
-1.497 |
-1.271 |
21 |
SBH |
S |
SBH |
N |
N |
N |
0 |
1.155 |
-2.716 |
-0.388 |
22 |
OAB |
O |
OAB |
N |
N |
N |
0 |
0.793 |
-3.729 |
-1.316 |
23 |
OAC |
O |
OAC |
N |
N |
N |
0 |
2.018 |
-2.948 |
0.718 |
24 |
CBC |
C |
CBC |
N |
Y |
N |
0 |
-0.351 |
-2.091 |
0.279 |
25 |
CAM |
C |
CAM |
N |
Y |
N |
0 |
-1.528 |
-2.218 |
-0.431 |
26 |
CBA |
C |
CBA |
N |
Y |
N |
0 |
-2.717 |
-1.73 |
0.087 |
27 |
CAQ |
C |
CAQ |
N |
N |
N |
0 |
-3.976 |
-1.888 |
-0.727 |
28 |
CAP |
C |
CAP |
N |
N |
N |
0 |
-5.202 |
-1.678 |
0.161 |
29 |
NAV |
N |
NAV |
N |
N |
N |
0 |
-5.031 |
-0.419 |
0.903 |
30 |
CAT |
C |
CAT |
N |
N |
N |
0 |
-3.994 |
-0.571 |
1.929 |
31 |
CBD |
C |
CBD |
N |
Y |
N |
0 |
-2.727 |
-1.114 |
1.321 |
32 |
CAZ |
C |
CAZ |
N |
Y |
N |
0 |
-1.542 |
-0.984 |
2.034 |
33 |
FAD |
F |
FAD |
N |
N |
N |
0 |
-1.548 |
-0.379 |
3.242 |
34 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
-0.358 |
-1.476 |
1.517 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.365 |
2.421 |
-0.052 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-3.186 |
1.601 |
-2.267 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.901 |
0.16 |
-3.794 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.519 |
-0.146 |
-3.454 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.555 |
0.748 |
-2.48 |
40 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.49 |
1.82 |
-1.06 |
41 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.744 |
-0.139 |
0.324 |
42 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.789 |
2.601 |
-0.062 |
43 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.789 |
1.712 |
1.128 |
44 |
H10 |
H |
H10 |
N |
N |
N |
0 |
4.64 |
3.477 |
2.009 |
45 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.471 |
1.898 |
2.846 |
46 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.507 |
2.712 |
0.696 |
47 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.801 |
1.834 |
2.233 |
48 |
H14 |
H |
H14 |
N |
N |
N |
0 |
6.06 |
-0.196 |
1.362 |
49 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.449 |
0.557 |
-0.209 |
50 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.945 |
-1.59 |
-2.231 |
51 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.522 |
-2.701 |
-1.397 |
52 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-3.981 |
-1.153 |
-1.532 |
53 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.007 |
-2.891 |
-1.153 |
54 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-6.097 |
-1.619 |
-0.459 |
55 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-5.295 |
-2.509 |
0.86 |
56 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-5.903 |
-0.119 |
1.313 |
57 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-3.789 |
0.399 |
2.38 |
58 |
H26 |
H |
H26 |
N |
N |
N |
0 |
0.561 |
-1.373 |
2.075 |
59 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-4.346 |
-1.258 |
2.698 |
1L8 : Chemical Bonds
Total Number of Bonds: 62
1L8 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1L8 |
4jlg |
Bound ligand
|
2 |
1 |
|