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Summary Geometry Related PDB entries

09D

Summary

Name:	(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C21 H19 Br N2 O3 S
Formal charge:	0
Formula weight:	459.356 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
OpenEye OEToolkits	1.7.2	[(4S)-6-bromanyl-3,4-dihydro-2H-thiochromen-4-yl] (2'R,3S)-2-oxidanylidenespiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Nc1ccccc1C23CC(NC3)C(=O)OC4c5c(SCC4)ccc(Br)c5
InChI	InChI	1.03	InChI=1S/C21H19BrN2O3S/c22-12-5-6-18-13(9-12)17(7-8-28-18)27-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1
InChIKey	InChI	1.03	OPUJSFZMYKHRTH-LLGFUMIMSA-N
SMILES_CANONICAL	CACTVS	3.370	Brc1ccc2SCC[C@H](OC(=O)[C@H]3C[C@]4(CN3)C(=O)Nc5ccccc45)c2c1
SMILES	CACTVS	3.370	Brc1ccc2SCC[CH](OC(=O)[CH]3C[C]4(CN3)C(=O)Nc5ccccc45)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)O[C@H]4CCSc5c4cc(cc5)Br)C(=O)N2
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCSc5c4cc(cc5)Br)C(=O)N2

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