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Summary Geometry Related PDB entries

QM3

Summary

Name:	(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione
Formula:	C21 H15 Cl N2 O3
Formal charge:	0
Formula weight:	378.808 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidine]-2',5'-dione
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-spiro[2,3-dihydrochromene-4,3'-pyrrolidine]-2',5'-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2OCCC3(CC(=O)N(C3=O)c3cncc4ccccc43)c2c1
InChI	InChI	1.06	InChI=1S/C21H15ClN2O3/c22-14-5-6-18-16(9-14)21(7-8-27-18)10-19(25)24(20(21)26)17-12-23-11-13-3-1-2-4-15(13)17/h1-6,9,11-12H,7-8,10H2/t21-/m0/s1
InChIKey	InChI	1.06	QOLVOMOIQPMUFC-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OCC[C@]3(CC(=O)N(C3=O)c4cncc5ccccc45)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OCC[C]3(CC(=O)N(C3=O)c4cncc5ccccc45)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl

226707

건을2024-10-30부터공개중

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