Chemical Components in the PDB

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F1J : Summary

Code

F1J

One-letter code

X

Molecule name

(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
OpenEye OEToolkits 1.5.0 (2S,4R)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

Formula

C14 H20 F N3 O S

Formal charge

0

Molecular weight

297.392 Da

SMILES

TypeProgramVersionDescriptor
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
F1J

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