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- ChemComp-UO5: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: UO5
NameName: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one

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Chemical information

Composition
Formula: C29H30ClN5O3 / Number of atoms: 68 / Formula weight: 532.033 / Formal charge: 0
Others

7nr3

Type: non-polymer / PDB classification: HETAIN / Three letter code: UO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NR3
History
Create componentMar 2, 2021
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCN(CC2)C(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCN(CC2)C(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl

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InChI

InChI 1.03InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33)

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InChIKey

InChI 1.03CDIPSADLEIZARJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nr3:
Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2

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