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- ChemComp-9ZW: 4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chrom... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZW
NameName: 4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one

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Chemical information

Composition
Formula: C23H25NO4 / Number of atoms: 53 / Formula weight: 379.449 / Formal charge: 0
Others

7lmq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9ZW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LMQ
History
Create componentFeb 9, 2021
Initial releaseMay 19, 2021
External linksUniChem / ChemSpider / 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 3.385C[CH](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OC(C)c3ccccc3)CN4CCOCC4

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)O[C@H](C)c3ccccc3)CN4CCOCC4

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InChI

InChI 1.03InChI=1S/C23H25NO4/c1-16-20-9-8-19(27-17(2)18-6-4-3-5-7-18)14-22(20)28-23(25)21(16)15-24-10-12-26-13-11-24/h3-9,14,17H,10-13,15H2,1-2H3/t17-/m1/s1

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InChIKey

InChI 1.03NMSLWOPGBCQVKO-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-7lmq:
Structure of full-length human lambda-6A light chain JTO in complex with stabilizer 62 [4-methyl-3-(morpholinomethyl)-7-(1-phenylethoxy)-2H-chromen-2-one]

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