Chemical Components in the PDB

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EA6 : Summary

Code

EA6

One-letter code

X

Molecule name

1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Formula

C14 H19 Cl F N5 O2

Formal charge

0

Molecular weight

343.784 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl
SMILES OpenEye OEToolkits 2.0.7 CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C
Canonical SMILES CACTVS 3.385 CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C

IUPAC InChI

InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20)

IUPAC InChI key

LWMCHYYYRYHTJY-UHFFFAOYSA-N
EA6

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

2019-11-28

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned