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Summary Geometry Related PDB entries

RIJ

Summary

Name:	2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
Formula:	C24 H21 Cl N4 O3
Formal charge:	0
Formula weight:	448.902 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
OpenEye OEToolkits	2.0.7	2-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-2',5'-bis(oxidanylidene)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(C2=O)c2cncc3ccccc32)C1
InChI	InChI	1.06	InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/t24-/m1/s1
InChIKey	InChI	1.06	UQYRJVFIAXFIFV-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1Cc2ccc(Cl)cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45
SMILES	CACTVS	3.385	CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl

218853

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