Chemical Components in the PDB

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JUC : Summary

Code

JUC

One-letter code

X

Molecule name

(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 2.0.7 5-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-~{N}-methyl-2-(3-methylquinoxalin-2-yl)-~{N}-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

Formula

C25 H28 F N7 O

Formal charge

0

Molecular weight

461.535 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(c1cc(nc2cc(nn12)c1nc2ccccc2nc1C)N1CCC(F)C1)C1CCOCC1
SMILES CACTVS 3.385 CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[CH](F)C6
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CCC(C6)F
Canonical SMILES CACTVS 3.385 CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[C@@H](F)C6
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CC[C@H](C6)F

IUPAC InChI

InChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3

IUPAC InChI key

XJHYZPHNGDXRJW-UHFFFAOYSA-N
JUC

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned