|
XVA : Summary
Code
|
XVA
|
One-letter code
|
X
|
Molecule name
|
4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
|
Systematic names
|
|
Formula
|
C18 H21 F4 N3
|
Formal charge
|
0
|
Molecular weight
|
355.373 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1 |
SMILES
|
CACTVS |
3.385 |
CN(C)CCc1cc(F)c(F)c(CCc2cc(cc(N)n2)C(F)F)c1 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C(F)F |
Canonical SMILES
|
CACTVS |
3.385 |
CN(C)CCc1cc(F)c(F)c(CCc2cc(cc(N)n2)C(F)F)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C(F)F |
|
IUPAC InChI | InChI=1S/C18H21F4N3/c1-25(2)6-5-11-7-12(17(20)15(19)8-11)3-4-14-9-13(18(21)22)10-16(23)24-14/h7-10,18H,3-6H2,1-2H3,(H2,23,24) |
IUPAC InChI key | MBNBALAHMQJWSW-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
46 (25 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2022-12-13
|
Last modified at
|
2023-10-06
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|