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Summary Geometry Related PDB entries

DD2

Summary

Name:	5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
Formula:	C21 H23 Cl2 N5 O
Formal charge:	0
Formula weight:	432.346 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
OpenEye OEToolkits	1.5.0	5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
SMILES	CACTVS	3.341	Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
InChI	InChI	1.03	InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
InChIKey	InChI	1.03	XVLUVRFYGVJKGJ-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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