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Summary Geometry Related PDB entries

QC3

Summary

Name:	(3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
Formula:	C19 H15 Cl N2 O
Formal charge:	0
Formula weight:	322.788 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)C1CCN(c2cncc3ccccc23)C1=O
InChI	InChI	1.06	InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1
InChIKey	InChI	1.06	RNKBROMGPBKNFK-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cncc4ccccc34
SMILES	CACTVS	3.385	Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl

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