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Summary Geometry Related PDB entries

A1AZ6

Summary

Name:	(2E)-4-(dimethylamino)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
Formula:	C29 H50 N8 O
Formal charge:	0
Formula weight:	526.76 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-4-(dimethylamino)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
OpenEye OEToolkits	2.0.7	(~{E})-4-(dimethylamino)-~{N}-[4-[6-(dimethylamino)hexylamino]-2-[5-(dimethylamino)pentylamino]quinazolin-6-yl]but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C\C=C\C(=O)Nc1cc2c(cc1)nc(NCCCCCN(C)C)nc2NCCCCCCN(C)C
InChI	InChI	1.06	InChI=1S/C29H50N8O/c1-35(2)20-12-8-7-10-18-30-28-25-23-24(32-27(38)15-14-22-37(5)6)16-17-26(25)33-29(34-28)31-19-11-9-13-21-36(3)4/h14-17,23H,7-13,18-22H2,1-6H3,(H,32,38)(H2,30,31,33,34)/b15-14+
InChIKey	InChI	1.06	YCBIMOYJAYMCOJ-CCEZHUSRSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)\C=C\CN(C)C)cc12
SMILES	CACTVS	3.385	CN(C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)C=CCN(C)C)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CCCCCCNc1c2cc(ccc2nc(n1)NCCCCCN(C)C)NC(=O)/C=C/CN(C)C
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CCCCCCNc1c2cc(ccc2nc(n1)NCCCCCN(C)C)NC(=O)C=CCN(C)C

248636

PDB entries from 2026-02-04

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