Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BFF : Summary

Code

BFF

One-letter code

X

Molecule name

3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide

Synonyms

3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide

Formula

C20 H24 Br F2 N5 O3 S

Formal charge

0

Molecular weight

532.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F
SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br
Canonical SMILES CACTVS 3.352 NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br

IUPAC InChI

InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)

IUPAC InChI key

HXHAJRMTJXHJJZ-UHFFFAOYSA-N
BFF

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-16

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned