Chemical Components in the PDB

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F1L : Summary

Code

F1L

One-letter code

X

Molecule name

N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
OpenEye OEToolkits 1.5.0 N-[1-[(5-bromo-2,3-dimethoxy-phenyl)methyl]piperidin-4-yl]-4-sulfanyl-butanamide

Formula

C18 H27 Br N2 O3 S

Formal charge

0

Molecular weight

431.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2
SMILES CACTVS 3.341 COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br
Canonical SMILES CACTVS 3.341 COc1cc(Br)cc(CN2CCC(CC2)NC(=O)CCCS)c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1OC)CN2CCC(CC2)NC(=O)CCCS)Br

IUPAC InChI

InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)

IUPAC InChI key

HESMISSJMKCCAV-UHFFFAOYSA-N
F1L

wwPDB Information

Atom count

52 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned