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- ChemComp-RYW: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: RYW
NameName: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
Synonyms: ASTX029

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Chemical information

Composition
Formula: C29H31ClFN5O5 / Number of atoms: 72 / Formula weight: 584.038 / Formal charge: 0
Others

7auv

Type: non-polymer / PDB classification: HETAIN / Three letter code: RYW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AUV
History
Create componentNov 4, 2020
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / SureChEMBL / 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 3.385COc1cc(F)cc(c1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
OpenEye OEToolkits 2.0.7CC(C(=O)NC(CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N[C@H](CO)c1cc(cc(c1)F)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl

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InChI

InChI 1.03InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1

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InChIKey

InChI 1.03BVRGQPJKSKKGIH-PUAOIOHZSA-N

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PDB entries

Showing all 1 items

PDB-7auv:
The structure of ERK2 in complex with dual inhibitor ASTX029

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