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- ChemComp-UMN: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: UMN
NameName: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide

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Chemical information

Composition
Formula: C29H30ClN5O4 / Number of atoms: 69 / Formula weight: 548.033 / Formal charge: 0
Others

7nqq

Type: non-polymer / PDB classification: HETAIN / Three letter code: UMN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQQ
History
Create componentMar 2, 2021
Initial releaseOct 6, 2021
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 3.385OC[C]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC2(CO)NC(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl

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SMILES CANONICAL

CACTVS 3.385OC[C@@]1(CCc2ccccc12)NC(=O)CN3Cc4ccc(cc4C3=O)c5nc(NC6CCOCC6)ncc5Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC[C@]2(CO)NC(=O)CN3Cc4ccc(cc4C3=O)c5c(cnc(n5)NC6CCOCC6)Cl

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InChI

InChI 1.03InChI=1S/C29H30ClN5O4/c30-24-14-31-28(32-21-8-11-39-12-9-21)33-26(24)19-5-6-20-15-35(27(38)22(20)13-19)16-25(37)34-29(17-36)10-7-18-3-1-2-4-23(18)29/h1-6,13-14,21,36H,7-12,15-17H2,(H,34,37)(H,31,32,33)/t29-/m1/s1

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InChIKey

InChI 1.03ANSUETKROJEMSJ-GDLZYMKVSA-N

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PDB entries

Showing all 1 items

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

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