|
CQL : Summary
Code
|
CQL
|
One-letter code
|
X
|
Molecule name
|
5-chloro-7-iodoquinolin-8-ol
|
Synonyms
|
Clioquinol
|
Systematic names
|
|
Formula
|
C9 H5 Cl I N O
|
Formal charge
|
0
|
Molecular weight
|
305.5 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
11.02 |
Ic1c(O)c2ncccc2c(Cl)c1 |
SMILES
|
CACTVS |
3.352 |
Oc1c(I)cc(Cl)c2cccnc12 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1cc2c(cc(c(c2nc1)O)I)Cl |
Canonical SMILES
|
CACTVS |
3.352 |
Oc1c(I)cc(Cl)c2cccnc12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1cc2c(cc(c(c2nc1)O)I)Cl |
|
IUPAC InChI | InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H |
IUPAC InChI key | QCDFBFJGMNKBDO-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
18 (13 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2009-10-28
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|