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Summary Geometry Related PDB entries

R3I

Summary

Name:	(3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one
Formula:	C20 H14 Cl F N2 O2
Formal charge:	0
Formula weight:	368.789 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one
OpenEye OEToolkits	2.0.7	(3~{S})-5-chloranyl-1'-(6-fluoranylisoquinolin-4-yl)spiro[2~{H}-1-benzofuran-3,3'-pyrrolidine]-2'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc2c(cc1)cncc2N1CCC2(COc3ccc(Cl)cc32)C1=O
InChI	InChI	1.06	InChI=1S/C20H14ClFN2O2/c21-13-2-4-18-16(7-13)20(11-26-18)5-6-24(19(20)25)17-10-23-9-12-1-3-14(22)8-15(12)17/h1-4,7-10H,5-6,11H2/t20-/m1/s1
InChIKey	InChI	1.06	XTXMEPGJZZXFBA-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2cncc(N3CC[C@]4(COc5ccc(Cl)cc45)C3=O)c2c1
SMILES	CACTVS	3.385	Fc1ccc2cncc(N3CC[C]4(COc5ccc(Cl)cc45)C3=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cncc(c2cc1F)N3CC[C@@]4(C3=O)COc5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cncc(c2cc1F)N3CCC4(C3=O)COc5c4cc(cc5)Cl

218853

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