Chemical Components in the PDB

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7X7 : Summary

Code

7X7

One-letter code

X

Molecule name

N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

Formula

C21 H20 Cl N5 O3

Formal charge

0

Molecular weight

425.868 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5
SMILES CACTVS 3.341 Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl

IUPAC InChI

InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)

IUPAC InChI key

PNEWIQAEGKQNCE-UHFFFAOYSA-N
7X7

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned