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- ChemComp-YR2: (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: YR2
NameName: (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

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Chemical information

Composition
Formula: C25H26N8O / Number of atoms: 60 / Formula weight: 454.527 / Formal charge: 0
Others

8t6d

Type: non-polymer / PDB classification: HETAIN / Three letter code: YR2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T6D
History
Create componentJun 20, 2023
Initial releaseOct 11, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1c2ccccc2OC13CCN(CC3)c4cnc5c([nH]nc5N6CCCc7ncccc67)n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@H](C3(O2)CCN(CC3)c4cnc5c(n4)[nH]nc5N6CCCc7c6cccn7)N

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06RGCGBFIARQENML-JOCHJYFZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-8t6d:
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors

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