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Summary Geometry Related PDB entries

A1DA4

Summary

Name:	2-(dimethylamino)ethyl {(5P)-1-{[2-(dimethylamino)ethyl]amino}-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl}carbamate
Formula:	C28 H40 N8 O2
Formal charge:	0
Formula weight:	520.67 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	2-(dimethylamino)ethyl {(5P)-1-{[2-(dimethylamino)ethyl]amino}-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl}carbamate
OpenEye OEToolkits	3.1.0.0	2-(dimethylamino)ethyl ~{N}-[1-[2-(dimethylamino)ethylamino]-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCN(CC1)c1cncc(c1)c1cccc2c1cc(NC(=O)OCCN(C)C)nc2NCCN(C)C
InChI	InChI	1.06	InChI=1S/C28H40N8O2/c1-33(2)10-9-30-27-24-8-6-7-23(21-17-22(20-29-19-21)36-13-11-35(5)12-14-36)25(24)18-26(31-27)32-28(37)38-16-15-34(3)4/h6-8,17-20H,9-16H2,1-5H3,(H2,30,31,32,37)
InChIKey	InChI	1.06	IODUIVWPNQXCIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCNc1nc(NC(=O)OCCN(C)C)cc2c1cccc2c3cncc(c3)N4CCN(C)CC4
SMILES	CACTVS	3.385	CN(C)CCNc1nc(NC(=O)OCCN(C)C)cc2c1cccc2c3cncc(c3)N4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(cnc2)c3cccc4c3cc(nc4NCCN(C)C)NC(=O)OCCN(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(cnc2)c3cccc4c3cc(nc4NCCN(C)C)NC(=O)OCCN(C)C

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