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Summary Geometry Related PDB entries

ZMM

Summary

Name:	2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one
Formula:	C20 H18 N2 O2
Formal charge:	0
Formula weight:	318.369 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits	2.0.7	2-methyl-4-[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1CCCN1c1cccc(c1)C1=CN(C)C(=O)c2ccccc12
InChI	InChI	1.03	InChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKey	InChI	1.03	IQHRPUHKLPCOKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(c2cccc(c2)N3CCCC3=O)c4ccccc4C1=O
SMILES	CACTVS	3.385	CN1C=C(c2cccc(c2)N3CCCC3=O)c4ccccc4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C(c2ccccc2C1=O)c3cccc(c3)N4CCCC4=O
SMILES	OpenEye OEToolkits	2.0.7	CN1C=C(c2ccccc2C1=O)c3cccc(c3)N4CCCC4=O

222624

数据于2024-07-17公开中

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