Chemical Components in the PDB

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J82 : Summary

Code

J82

One-letter code

X

Molecule name

2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{2-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.2 2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxidanylidene-ethyl]-4-morpholin-4-yl-1H-pyrimidin-6-one

Formula

C19 H22 N4 O3

Formal charge

0

Molecular weight

354.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C(N=C(N1)CC(=O)N3c2ccccc2CC3C)N4CCOCC4
SMILES CACTVS 3.385 C[CH]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
SMILES OpenEye OEToolkits 1.9.2 CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
Canonical SMILES CACTVS 3.385 C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CCOCC4

IUPAC InChI

InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)/t13-/m0/s1

IUPAC InChI key

UAXHPOBBKRWJGA-ZDUSSCGKSA-N
J82

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned