|
GY2 : Summary
Code
|
GY2
|
One-letter code
|
X
|
Molecule name
|
2-chloranyl-6-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine
|
Systematic names
|
|
Formula
|
C16 H13 Cl F N3 O
|
Formal charge
|
0
|
Molecular weight
|
317.745 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)N(C)c2nc(Cl)nc3ccc(F)cc23 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(c1ccc(cc1)OC)c2c3cc(ccc3nc(n2)Cl)F |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)N(C)c2nc(Cl)nc3ccc(F)cc23 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(c1ccc(cc1)OC)c2c3cc(ccc3nc(n2)Cl)F |
|
IUPAC InChI | InChI=1S/C16H13ClFN3O/c1-21(11-4-6-12(22-2)7-5-11)15-13-9-10(18)3-8-14(13)19-16(17)20-15/h3-9H,1-2H3 |
IUPAC InChI key | ADRFNWYRQHDFFC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
35 (22 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2022-05-18
|
Last modified at
|
2023-05-12
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|