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- ChemComp-NY9: N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: NY9
NameName: N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea

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Chemical information

Composition
Formula: C23H28N4O3 / Number of atoms: 58 / Formula weight: 408.493 / Formal charge: 0
Others

7rtp

Type: non-polymer / PDB classification: HETAIN / Three letter code: NY9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RTP
History
Create componentAug 17, 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

ACDLabs 12.01CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1cccnc1)=C2C
CACTVS 3.385CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3

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SMILES CANONICAL

CACTVS 3.385CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3

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InChI

InChI 1.03InChI=1S/C23H28N4O3/c1-4-27(5-2)18-8-9-19-16(3)20(22(28)30-21(19)13-18)10-12-25-23(29)26-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H2,25,26,29)

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InChIKey

InChI 1.03WLXNTQQMVXKPGD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
OpenEye OEToolkits 2.0.71-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-3-(pyridin-3-ylmethyl)urea

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PDB entries

Showing all 1 items

PDB-7rtp:
Structure of full-length human lambda-6A light chain JTO in complex with urea stabilizer 20 [1-(2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)ethyl)-3-(pyridin-3-ylmethyl)urea]

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