![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
QYI : Summary
Code ![](/pdbe/static/images/help.png)
|
QYI
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C20 H16 Cl F N2 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
386.804 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Fc1cc2c(cc1)cncc2NC(=O)C1(CCOc2ccc(Cl)cc21)OC |
SMILES
|
CACTVS |
3.385 |
CO[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc34 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
Canonical SMILES
|
CACTVS |
3.385 |
CO[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccc(F)cc34 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-3-13(21)8-16(18)20)19(25)24-17-11-23-10-12-2-4-14(22)9-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PAPXBUNGDDTTOJ-FQEVSTJZSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
43 (27 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2023-08-21
|
Last modified at ![](/pdbe/static/images/help.png)
|
2023-11-03
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|