|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
F1J : Summary
Code
|
F1J
|
One-letter code
|
X
|
Molecule name
|
(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
|
Systematic names
|
|
Formula
|
C14 H20 F N3 O S
|
Formal charge
|
0
|
Molecular weight
|
297.392 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCS |
SMILES
|
CACTVS |
3.341 |
Fc1ccc(CN2CCN[CH](C2)C(=O)NCCS)cc1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CN2CCNC(C2)C(=O)NCCS)F |
Canonical SMILES
|
CACTVS |
3.341 |
Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCS)cc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCS)F |
|
IUPAC InChI | InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1 |
IUPAC InChI key | CEXXKSSFAKABEN-ZDUSSCGKSA-N |
|
wwPDB Information |
Atom count
|
40 (20 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-03-19
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|