Chemical Components in the PDB

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EA7 : Summary

Code

EA7

One-letter code

X

Molecule name

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-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]-7,8-dimethyl-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]-7,8-dimethyl-5-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 ACDLabs 12.01 C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O
SMILES CACTVS 3.385 C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
SMILES OpenEye OEToolkits 2.0.6 CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C
Canonical SMILES CACTVS 3.385 C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#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)CC#C

IUPAC InChI

InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)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

IIBALDWMKAODIG-SECBINFHSA-N
EA7

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

2017-12-17

Last modified at

2018-02-16

Status

Released

Obsoleted

Not Assigned