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Summary Geometry Related PDB entries

A1AC7

Summary

Name:	N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(dimethylamino)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
Formula:	C30 H30 N8 O
Formal charge:	1
Formula weight:	518.612 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-[(2-azanyl-6-methyl-pyrimidin-4-yl)amino]-5-[(dimethylamino)methyl]phenyl]-3-(quinolin-4-ylamino)benzamide
ACDLabs	12.01	(3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-{3-[(quinolin-4-yl)amino]benzamido}phenyl)-N,N-dimethylmethanaminium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(Nc2cc(C[NH+](C)C)cc(NC(=O)c3cccc(Nc4ccnc5ccccc54)c3)c2)nc(N)n1
InChI	InChI	1.06	InChI=1S/C30H30N8O/c1-19-13-28(37-30(31)33-19)35-23-14-20(18-38(2)3)15-24(17-23)36-29(39)21-7-6-8-22(16-21)34-27-11-12-32-26-10-5-4-9-25(26)27/h4-17H,18H2,1-3H3,(H,32,34)(H,36,39)(H3,31,33,35,37)/p+1
InChIKey	InChI	1.06	FJKSIMNYGCBSRZ-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	C[N+](C)Cc1cc(NC(=O)c2cccc(Nc3ccnc4ccccc34)c2)cc(Nc5cc(C)nc(N)n5)c1
SMILES	CACTVS	3.385	C[N+](C)Cc1cc(NC(=O)c2cccc(Nc3ccnc4ccccc34)c2)cc(Nc5cc(C)nc(N)n5)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)C[N+](C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)C[N+](C)C

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