English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

X31

Summary

Name:	1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one
Formula:	C33 H52 N6 O3
Formal charge:	0
Formula weight:	580.804 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one
OpenEye OEToolkits	2.0.7	1-[4-[[2-(azonan-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-methyl-amino]piperidin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)N1CCC(CC1)N(C)c1nc(nc2cc(OCCCN3CCCCC3)c(OC)cc21)N1CCCCCCCC1
InChI	InChI	1.06	InChI=1S/C33H52N6O3/c1-26(40)38-21-14-27(15-22-38)36(2)32-28-24-30(41-3)31(42-23-13-18-37-16-9-8-10-17-37)25-29(28)34-33(35-32)39-19-11-6-4-5-7-12-20-39/h24-25,27H,4-23H2,1-3H3
InChIKey	InChI	1.06	PHKQQZUOUUSBQB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c(cc1OCCCN3CCCCC3)nc(nc2N(C)C4CCN(CC4)C(C)=O)N5CCCCCCCC5
SMILES	CACTVS	3.385	COc1cc2c(cc1OCCCN3CCCCC3)nc(nc2N(C)C4CCN(CC4)C(C)=O)N5CCCCCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)N4CCCCCCCC4)OCCCN5CCCCC5)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)N4CCCCCCCC4)OCCCN5CCCCC5)OC

246905

PDB entries from 2025-12-31

PDB statistics

PDBj update info

Contact PDBj

numon