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- ChemComp-YA7: N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoiso... -

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Basic information

EntryDatabase: PDB chemical components / ID: YA7
NameName: N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide

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Chemical information

Composition
Formula: C26H29N5O5S / Number of atoms: 66 / Formula weight: 523.604 / Formal charge: 0
Others

7lq1

Type: non-polymer / PDB classification: HETAIN / Three letter code: YA7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LQ1
History
Create componentFeb 15, 2021
Modify nameFeb 16, 2021
Initial releaseFeb 16, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[CH](C)O[CH](C)C5
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[C@@H](C)O[C@@H](C)C5
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C26H29N5O5S/c1-15-13-31(14-16(2)36-15)24-10-17(5-6-27-24)18-7-20(22-12-28-25(32)21(22)8-18)19-9-23(30-37(4,33)34)26(35-3)29-11-19/h5-11,15-16,30H,12-14H2,1-4H3,(H,28,32)/t15-,16+

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InChIKey

InChI 1.03BTLBFTXHIOZUGF-IYBDPMFKSA-N

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PDB entries

Showing all 1 items

PDB-7lq1:
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28

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