Chemical Components in the PDB

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DD2 : Summary

Code

DD2

One-letter code

X

Molecule name

5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

Systematic names

ProgramVersionName
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

Formula

C21 H23 Cl2 N5 O

Formal charge

0

Molecular weight

432.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
SMILES CACTVS 3.341 Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
Canonical SMILES CACTVS 3.341 Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N

IUPAC InChI

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)

IUPAC InChI key

XVLUVRFYGVJKGJ-UHFFFAOYSA-N
DD2

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned