Chemical Components in the PDB

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WRA : Summary

Code

WRA

One-letter code

X

Molecule name

6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE

Synonyms

4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.5.0 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

Formula

C14 H18 Cl3 N5 O2

Formal charge

0

Molecular weight

394.684 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(OCCCON1C(=NC(=NC1(C)C)N)N)c(Cl)cc2Cl
SMILES CACTVS 3.341 CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl
SMILES OpenEye OEToolkits 1.5.0 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C
Canonical SMILES CACTVS 3.341 CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C

IUPAC InChI

InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

IUPAC InChI key

MJZJYWCQPMNPRM-UHFFFAOYSA-N
WRA

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned