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

FWJ

Summary

Name:	2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C21 H20 F N3 O3 S
Formal charge:	0
Formula weight:	413.465 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits	2.0.6	2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CN(CCN1C(Cc2ccc(F)cc2)=O)S(c4c3ccncc3ccc4)(=O)=O
InChI	InChI	1.03	InChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2
InChIKey	InChI	1.03	MVUOZWVYTYXUCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1
SMILES	CACTVS	3.385	Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon