|
JK5 : Summary
Code
|
JK5
|
One-letter code
|
X
|
Molecule name
|
6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
|
Systematic names
|
|
Formula
|
C21 H26 Cl F3 N4 O
|
Formal charge
|
0
|
Molecular weight
|
442.906 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Fc1cc(cc(Cl)c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
SMILES
|
CACTVS |
3.370 |
Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1 |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cc(cc(c3)Cl)F)(F)F |
Canonical SMILES
|
CACTVS |
3.370 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3cc(F)cc(Cl)c3)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3cc(cc(c3)Cl)F)(F)F |
|
IUPAC InChI | InChI=1S/C21H26ClF3N4O/c1-13-4-18(29-20(26)5-13)6-14-10-28-11-19(14)30-3-2-27-12-21(24,25)15-7-16(22)9-17(23)8-15/h4-5,7-9,14,19,27-28H,2-3,6,10-12H2,1H3,(H2,26,29)/t14-,19+/m1/s1 |
IUPAC InChI key | WCMZHGFWPJYQKM-KUHUBIRLSA-N |
|
wwPDB Information |
Atom count
|
56 (30 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2011-07-25
|
Last modified at
|
2011-09-23
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|