Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

F67 : Summary

Code

F67

One-letter code

X

Molecule name

(3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 2.0.6 (3~{R})-3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one

Formula

C13 H12 N4 O

Formal charge

0

Molecular weight

240.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2c(C(N1)C)cc(cc2)Nc3ccncn3
SMILES CACTVS 3.385 C[CH]1NC(=O)c2ccc(Nc3ccncn3)cc12
SMILES OpenEye OEToolkits 2.0.6 CC1c2cc(ccc2C(=O)N1)Nc3ccncn3
Canonical SMILES CACTVS 3.385 C[C@H]1NC(=O)c2ccc(Nc3ccncn3)cc12
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1c2cc(ccc2C(=O)N1)Nc3ccncn3

IUPAC InChI

InChI=1S/C13H12N4O/c1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12/h2-8H,1H3,(H,16,18)(H,14,15,17)/t8-/m1/s1

IUPAC InChI key

OWEDOBFUVPKBNA-MRVPVSSYSA-N
F67

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-02

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned