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

7X1

Summary

Name:	N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
Formula:	C24 H27 Cl N4 O4
Formal charge:	0
Formula weight:	470.949 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
OpenEye OEToolkits	1.5.0	N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC)c(OCCCN2CCCCC2)c3
SMILES_CANONICAL	CACTVS	3.341	COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5
SMILES	CACTVS	3.341	COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl
InChI	InChI	1.03	InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
InChIKey	InChI	1.03	QHIMVPIOWKYPSO-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon