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

U1T

Summary

Name:	5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
Formula:	C21 H22 N2 O
Formal charge:	0
Formula weight:	318.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits	1.7.6	5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C
InChI	InChI	1.03	InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)
InChIKey	InChI	1.03	INONXBKKVSBONG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon