![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
UMR : Summary
Code ![](/pdbe/static/images/help.png)
|
UMR
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(1S,5S,6R)-10-[S-[3,5-bis(chloranyl)phenyl]-N-methyl-sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C23 H26 Cl2 N4 O2 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
493.449 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CN=[S](=O)(N1[CH]2CCC[CH]1C(=O)N(C[CH]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN=S(=O)(c1cc(cc(c1)Cl)Cl)N2C3CCCC2C(=O)N(CC3C=C)Cc4ccccn4 |
Canonical SMILES
|
CACTVS |
3.385 |
CN=[S@](=O)(N1[C@@H]2CCC[C@H]1C(=O)N(C[C@@H]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN=[S@@](=O)(c1cc(cc(c1)Cl)Cl)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H26Cl2N4O2S/c1-3-16-14-28(15-19-7-4-5-10-27-19)23(30)22-9-6-8-21(16)29(22)32(31,26-2)20-12-17(24)11-18(25)13-20/h3-5,7,10-13,16,21-22H,1,6,8-9,14-15H2,2H3/t16-,21+,22-,32-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DQVUTGFTLVPMDO-WVGZOYKRSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
58 (32 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2023-02-08
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-09-01
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|