Chemical Components in the PDB

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E5M : Summary

Code

E5M

One-letter code

X

Molecule name

(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.6 (7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,8-trimethyl-7~{H}-pteridin-6-one

Formula

C15 H15 F2 N5 O2

Formal charge

0

Molecular weight

335.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23cnc(Nc1cc(F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C
SMILES CACTVS 3.385 C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
SMILES OpenEye OEToolkits 2.0.6 CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C
Canonical SMILES CACTVS 3.385 C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C

IUPAC InChI

InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m0/s1

IUPAC InChI key

GSJOYFAUMSHIJL-ZETCQYMHSA-N
E5M

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-04

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned