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

R66

Summary

Name:	(3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one
Formula:	C19 H15 Cl N2 O2
Formal charge:	0
Formula weight:	338.788 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-one
OpenEye OEToolkits	2.0.7	(3~{R})-3-(3-chlorophenyl)-1-isoquinolin-4-yl-3-oxidanyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)C1(O)CCN(c2cncc3ccccc23)C1=O
InChI	InChI	1.06	InChI=1S/C19H15ClN2O2/c20-15-6-3-5-14(10-15)19(24)8-9-22(18(19)23)17-12-21-11-13-4-1-2-7-16(13)17/h1-7,10-12,24H,8-9H2/t19-/m1/s1
InChIKey	InChI	1.06	YJEUVMCEEMSKGZ-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@]1(CCN(C1=O)c2cncc3ccccc23)c4cccc(Cl)c4
SMILES	CACTVS	3.385	O[C]1(CCN(C1=O)c2cncc3ccccc23)c4cccc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CC[C@](C3=O)(c4cccc(c4)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC(C3=O)(c4cccc(c4)Cl)O

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon