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Summary Geometry Related PDB entries

BFI

Summary

Name:	2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE
Synonyms:	MINALRESTAT
Formula:	C19 H11 Br F2 N2 O4
Formal charge:	0
Formula weight:	449.202 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone
OpenEye OEToolkits	1.5.0	(4R)-2-[(4-bromo-2-fluoro-phenyl)methyl]-6-fluoro-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(c(F)c1)CN4C(=O)c2ccc(F)cc2C3(C(=O)NC(=O)C3)C4=O
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C@]4(CC(=O)NC4=O)c2c1
SMILES	CACTVS	3.341	Fc1ccc2C(=O)N(Cc3ccc(Br)cc3F)C(=O)[C]4(CC(=O)NC4=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(cc1F)[C@@]3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1F)C3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br
InChI	InChI	1.03	InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
InChIKey	InChI	1.03	BMHZAHGTGIZZCT-LJQANCHMSA-N

247536

PDB entries from 2026-01-14

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