|
HCJ : Summary
Code
|
HCJ
|
One-letter code
|
X
|
Molecule name
|
(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
|
Systematic names
|
|
Formula
|
C20 H15 F3 N2 O3
|
Formal charge
|
0
|
Molecular weight
|
388.34 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O |
SMILES
|
CACTVS |
3.385 |
FC(F)(F)c1cccc(c1)c2ccc(OC[CH]3CN4C=CC(=O)N=C4O3)cc2 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OCC3CN4C=CC(=O)N=C4O3 |
Canonical SMILES
|
CACTVS |
3.385 |
FC(F)(F)c1cccc(c1)c2ccc(OC[C@@H]3CN4C=CC(=O)N=C4O3)cc2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OC[C@@H]3CN4C=CC(=O)N=C4O3 |
|
IUPAC InChI | InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1 |
IUPAC InChI key | AYYWUDDPGRDIQB-KRWDZBQOSA-N |
|
wwPDB Information |
Atom count
|
43 (28 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-06-25
|
Last modified at
|
2018-08-24
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|