|
7AI : Summary
Code
|
7AI
|
One-letter code
|
X
|
Molecule name
|
(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
|
Systematic names
|
|
Formula
|
C33 H35 F3 N2 O6 S
|
Formal charge
|
0
|
Molecular weight
|
644.701 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(OCCN2CCCCC2)cc1 |
SMILES
|
CACTVS |
3.385 |
Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)cc6 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCN5CCCCC5)cc4)c6ccc(O)cc6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O)O |
|
IUPAC InChI | InChI=1S/C33H35F3N2O6S/c34-33(35,36)21-38(24-8-14-27(15-9-24)43-19-18-37-16-2-1-3-17-37)45(41,42)29-20-28-30(22-4-10-25(39)11-5-22)31(32(29)44-28)23-6-12-26(40)13-7-23/h4-15,28-29,32,39-40H,1-3,16-21H2/t28-,29+,32+/m0/s1 |
IUPAC InChI key | UFQQFHXFROTTFP-NPLMNSEMSA-N |
|
wwPDB Information |
Atom count
|
80 (45 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2021-08-11
|
Last modified at
|
2021-09-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|