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Summary Geometry Related PDB entries

OIK

Summary

Name:	(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone
Formula:	C20 H19 N3 O
Formal charge:	0
Formula weight:	317.384 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone
OpenEye OEToolkits	2.0.7	isoquinolin-4-yl-(4-phenylpiperazin-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cncc2ccccc21)N1CCN(CC1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C20H19N3O/c24-20(19-15-21-14-16-6-4-5-9-18(16)19)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9,14-15H,10-13H2
InChIKey	InChI	1.06	UIQBSVLMOPGDAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCN(CC1)c2ccccc2)c3cncc4ccccc34
SMILES	CACTVS	3.385	O=C(N1CCN(CC1)c2ccccc2)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2CCN(CC2)C(=O)c3cncc4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2CCN(CC2)C(=O)c3cncc4c3cccc4

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