English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

P4R

Summary

Name:	(1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione
Formula:	C20 H14 Cl N3 O3
Formal charge:	0
Formula weight:	379.796 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2OCCC3(NC(=O)N(C3=O)c3cncc4ccccc43)c2c1
InChI	InChI	1.06	InChI=1S/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m0/s1
InChIKey	InChI	1.06	FSSOHAWMSBZQQQ-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OCC[C@]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OCC[C]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon