Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C50 : Summary

Code

C50

One-letter code

X

Molecule name

1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.7.0 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Formula

C14 H19 Cl2 N5 O2

Formal charge

0

Molecular weight

360.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl
SMILES CACTVS 3.370 CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl
SMILES OpenEye OEToolkits 1.7.0 CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C
Canonical SMILES CACTVS 3.370 CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C

IUPAC InChI

InChI=1S/C14H19Cl2N5O2/c1-14(2)20-12(17)19-13(18)21(14)23-8-4-7-22-10-6-3-5-9(15)11(10)16/h3,5-6H,4,7-8H2,1-2H3,(H4,17,18,19,20)

IUPAC InChI key

ZEXYNHJGHHPEOL-UHFFFAOYSA-N
C50

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned