|
N1V : Summary
Code
|
N1V
|
One-letter code
|
X
|
Molecule name
|
(8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate
|
Systematic names
|
|
Formula
|
C28 H35 N O3 S
|
Formal charge
|
0
|
Molecular weight
|
465.647 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1c(cccc1)C=3C2(C(C(OS(N)(=O)=O)CC2)CC=3CCCCCC)\C(=C)c4ccccc4 |
SMILES
|
CACTVS |
3.385 |
CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCC1=C(C2(CCC(C2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4 |
|
IUPAC InChI | InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1 |
IUPAC InChI key | TUITYPXKFZGOFR-NSVAZKTRSA-N |
|
wwPDB Information |
Atom count
|
68 (33 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-04-30
|
Last modified at
|
2019-08-23
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|