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Summary Geometry Related PDB entries

09G

Summary

Name:	3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C20 H16 Br N3 O3
Formal charge:	0
Formula weight:	426.263 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits	1.7.2	(3-bromanyl-4-cyano-phenyl)methyl (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChI	InChI	1.03	InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1
InChIKey	InChI	1.03	DJYALAFSFGHFLN-YLJYHZDGSA-N
SMILES_CANONICAL	CACTVS	3.370	Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34)ccc1C#N
SMILES	CACTVS	3.370	Brc1cc(COC(=O)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2

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