|
3XV : Summary
Code
|
3XV
|
One-letter code
|
X
|
Molecule name
|
N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
|
Systematic names
|
|
Formula
|
C20 H25 N5 O3
|
Formal charge
|
0
|
Molecular weight
|
383.444 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(NCC(O)CN2Cc1ccccc1CC2)c4ncnc(NC3COC3)c4 |
SMILES
|
CACTVS |
3.385 |
O[CH](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cc(ncn3)NC4COC4)O |
Canonical SMILES
|
CACTVS |
3.385 |
O[C@@H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cc(ncn3)NC4COC4)O |
|
IUPAC InChI | InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1 |
IUPAC InChI key | ZKXZLIFRWWKZRY-KRWDZBQOSA-N |
|
wwPDB Information |
Atom count
|
53 (28 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-12-08
|
Last modified at
|
2015-04-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|