Chemical Components in the PDB

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7IK : Summary

Code

7IK

One-letter code

X

Molecule name

(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
OpenEye OEToolkits 2.0.7 (7~{R})-2-[(3~{R})-3-methylmorpholin-4-yl]-7-propan-2-yl-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-4-one

Formula

C14 H22 N4 O2

Formal charge

0

Molecular weight

278.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C
SMILES CACTVS 3.385 CC(C)[CH]1CNC(=O)c2cc(nn12)N3CCOC[CH]3C
SMILES OpenEye OEToolkits 2.0.7 CC1COCCN1c2cc3n(n2)C(CNC3=O)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@@H]1CNC(=O)c2cc(nn12)N3CCOC[C@H]3C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1COCCN1c2cc3n(n2)[C@@H](CNC3=O)C(C)C

IUPAC InChI

InChI=1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1

IUPAC InChI key

CYPSSQPWVAKPSS-PWSUYJOCSA-N
7IK

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-12

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned