|
LL7 : Summary
Code
|
LL7
|
One-letter code
|
X
|
Molecule name
|
(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
|
Systematic names
|
|
Formula
|
C25 H33 N3 O7 S
|
Formal charge
|
0
|
Molecular weight
|
519.61 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc(NC(=O)CCNC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3 |
|
IUPAC InChI | InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1 |
IUPAC InChI key | WNVXSKRDYHCOMK-FQEVSTJZSA-N |
|
wwPDB Information |
Atom count
|
69 (36 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-03-01
|
Last modified at
|
2020-02-07
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|