Chemical Components in the PDB

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YR2 : Summary

Code

YR2

One-letter code

X

Molecule name

(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
OpenEye OEToolkits 2.0.7 (3~{R})-1'-[3-(3,4-dihydro-2~{H}-1,5-naphthyridin-1-yl)-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]spiro[3~{H}-1-benzofuran-2,4'-piperidine]-3-amine

Formula

C25 H26 N8 O

Formal charge

0

Molecular weight

454.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21
SMILES CACTVS 3.385 N[CH]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N
Canonical SMILES CACTVS 3.385 N[C@@H]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N

IUPAC InChI

InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1

IUPAC InChI key

RGCGBFIARQENML-JOCHJYFZSA-N
YR2

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-20

Last modified at

2023-10-06

Status

Released

Obsoleted

Not Assigned