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Summary Geometry Related PDB entries

A1BYS

Summary

Name:	N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4M)-4-[(4S)-8-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide
Formula:	C27 H34 N8 O2
Formal charge:	0
Formula weight:	502.611 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4M)-4-[(4S)-8-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1cnc2c(C)cccn12
InChI	InChI	1.06	InChI=1S/C27H34N8O2/c1-7-25(36)30-20-15-21(24(37-6)16-22(20)34(5)14-13-33(3)4)32-27-28-11-10-19(31-27)23-17-29-26-18(2)9-8-12-35(23)26/h8-12,15-17H,7,13-14H2,1-6H3,(H,30,36)(H,28,31,32)
InChIKey	InChI	1.06	XQQWWBLOZZFKTL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1cc(Nc2nccc(n2)c3cnc4n3cccc4C)c(OC)cc1N(C)CCN(C)C
SMILES	CACTVS	3.385	CCC(=O)Nc1cc(Nc2nccc(n2)c3cnc4n3cccc4C)c(OC)cc1N(C)CCN(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cnc4n3cccc4C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cnc4n3cccc4C

248335

PDB entries from 2026-01-28

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