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Summary Geometry Related PDB entries

BFF

Summary

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
Formula:	C20 H24 Br F2 N5 O3 S
Formal charge:	0
Formula weight:	532.402 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F
SMILES	CACTVS	3.352	NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br
SMILES	OpenEye OEToolkits	1.7.0	c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	HXHAJRMTJXHJJZ-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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