|
4K9 : Summary
Code
|
4K9
|
One-letter code
|
X
|
Molecule name
|
4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide
|
Systematic names
|
|
Formula
|
C16 H16 N2 O3 S
|
Formal charge
|
0
|
Molecular weight
|
316.375 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1cccc3c1N(C(c2ccc(S(=O)(=O)N)cc2)=O)CCC3 |
SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCc3ccccc23 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)CCCN2C(=O)c3ccc(cc3)S(=O)(=O)N |
Canonical SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCc3ccccc23 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)CCCN2C(=O)c3ccc(cc3)S(=O)(=O)N |
|
IUPAC InChI | InChI=1S/C16H16N2O3S/c17-22(20,21)14-9-7-13(8-10-14)16(19)18-11-3-5-12-4-1-2-6-15(12)18/h1-2,4,6-10H,3,5,11H2,(H2,17,20,21) |
IUPAC InChI key | UVLCSZMJFKEEJN-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
38 (22 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2015-03-27
|
Last modified at
|
2015-08-21
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|