Chemical Components in the PDB

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F8Y : Summary

Code

F8Y

One-letter code

X

Molecule name

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.6 (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-ethyl-7-methyl-5-prop-2-ynyl-7~{H}-pteridin-6-one

Formula

C18 H17 F2 N5 O2

Formal charge

0

Molecular weight

373.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F
SMILES CACTVS 3.385 CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILES OpenEye OEToolkits 2.0.6 CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1C)CC#C
Canonical SMILES CACTVS 3.385 CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)[C@H]1C)CC#C

IUPAC InChI

InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1

IUPAC InChI key

ZPVLKVQCFYVQDJ-SNVBAGLBSA-N
F8Y

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2018-03-23

Status

Released

Obsoleted

Not Assigned