Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RYA : Summary

Code

RYA

One-letter code

X

Molecule name

(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one

Formula

C17 H15 F2 N5 O2

Formal charge

0

Molecular weight

359.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
SMILES OpenEye OEToolkits 2.0.7 CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C
Canonical SMILES CACTVS 3.385 C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C

IUPAC InChI

InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1

IUPAC InChI key

DYKLQWQETZOVEI-SECBINFHSA-N
RYA

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-02

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned