 |
YMX : Summary
Code 
|
YMX
|
One-letter code 
|
X
|
Molecule name 
|
Entrectinib
|
Systematic names 
|
|
Formula 
|
C31 H34 F2 N6 O2
|
Formal charge 
|
0
|
Molecular weight 
|
560.637 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c6c4N=N\C(=N\C(=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(Cc5cc(F)cc(F)c5)c6 |
SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC6CCOCC6)c2 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC6CCOCC6)c2 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(c(c2)NC3CCOCC3)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F |
|
IUPAC InChI  | InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) |
IUPAC InChI key  | HAYYBYPASCDWEQ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
75 (41 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2016-08-01
|
Last modified at 
|
2016-08-05
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|