 |
J1E : Summary
Code 
|
J1E
|
One-letter code
|
X
|
Molecule name
|
(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
|
Systematic names
|
|
Formula
|
C25 H26 F2 N6 O5 S
|
Formal charge
|
0
|
Molecular weight
|
560.573 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
CACTVS |
3.385 |
OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5 |
|
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O |
|
Canonical SMILES
|
CACTVS |
3.385 |
OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc(nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c5 |
|
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O |
|
IUPAC InChI | InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21+,22-,23-,24+,25-/m0/s1 |
IUPAC InChI key | QSKQHLBUOMOHKU-BFBBIWCXSA-N |
|
wwPDB Information |
Atom count
|
65 (39 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-01-11
|
Last modified at
|
2019-01-18
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
