|
O35 : Summary
Code
|
O35
|
One-letter code
|
X
|
Molecule name
|
~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
|
Systematic names
|
|
Formula
|
C28 H30 N4 O4
|
Formal charge
|
0
|
Molecular weight
|
486.562 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)OC)OC)CN(C)C |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)OC)OC)CN(C)C |
|
IUPAC InChI | InChI=1S/C28H30N4O4/c1-18-10-19(17-32(2)3)12-20(11-18)31-28(33)15-25-27(35-5)14-22(16-30-25)36-26-8-9-29-24-13-21(34-4)6-7-23(24)26/h6-14,16H,15,17H2,1-5H3,(H,31,33) |
IUPAC InChI key | MALCRTBNJLPDJJ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
66 (36 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2020-01-21
|
Last modified at
|
2020-05-22
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|