|
QNK : Summary
Code
|
QNK
|
One-letter code
|
X
|
Molecule name
|
6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
|
Systematic names
|
|
Formula
|
C26 H32 F2 N6
|
Formal charge
|
0
|
Molecular weight
|
466.569 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[CH]1Cc2c(ccc3n[nH]cc23)[CH](N1CC4(F)CC4)c5ccc(NC6CN(CCCF)C6)cn5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1Cc2c(ccc3c2c[nH]n3)C(N1CC4(CC4)F)c5ccc(cn5)NC6CN(C6)CCCF |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@H](N1CC4(F)CC4)c5ccc(NC6CN(CCCF)C6)cn5 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
C[C@@H]1Cc2c(ccc3c2c[nH]n3)[C@H](N1CC4(CC4)F)c5ccc(cn5)NC6CN(C6)CCCF |
|
IUPAC InChI | InChI=1S/C26H32F2N6/c1-17-11-21-20(4-6-23-22(21)13-30-32-23)25(34(17)16-26(28)7-8-26)24-5-3-18(12-29-24)31-19-14-33(15-19)10-2-9-27/h3-6,12-13,17,19,25,31H,2,7-11,14-16H2,1H3,(H,30,32)/t17-,25+/m1/s1 |
IUPAC InChI key | PHBYNJGKPFJBPE-NSYGIPOTSA-N |
|
wwPDB Information |
Atom count
|
66 (34 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2020-07-08
|
Last modified at
|
2021-01-15
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|