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Summary Geometry Related PDB entries

E72

Summary

Name:	7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
Formula:	C29 H52 N8 O2
Formal charge:	0
Formula weight:	544.776 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
OpenEye OEToolkits	1.7.0	7-(5-azanylpentoxy)-N4-[1-(5-azanylpentyl)piperidin-4-yl]-N2-[3-(dimethylamino)propyl]-6-methoxy-quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c3cc1c(nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OCCCCCN)C
SMILES_CANONICAL	CACTVS	3.370	COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
SMILES	CACTVS	3.370	COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN
SMILES	OpenEye OEToolkits	1.7.0	CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN
InChI	InChI	1.03	InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
InChIKey	InChI	1.03	DCGOBPRQIYFVOD-UHFFFAOYSA-N

218853

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