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- ChemComp-NYO: (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: NYO
NameName: (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

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Chemical information

Composition
Formula: C26H30N6O5 / Number of atoms: 67 / Formula weight: 506.554 / Formal charge: 0
Others

7lmo

Type: non-polymer / PDB classification: HETAIN / Three letter code: NYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LMO
History
Create componentFeb 9, 2021
Initial releaseMay 19, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O

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SMILES CANONICAL

CACTVS 3.385CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)[C@]4(CCN(C4)C(=O)c5c[nH]cn5)NC3=O

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InChI

InChI 1.03InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)/t26-/m1/s1

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InChIKey

InChI 1.03PPPMGHIAXOKKFC-AREMUKBSSA-N

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PDB entries

Showing all 1 items

PDB-7lmo:
Structure of full-length human lambda-6A light chain JTO in complex with stabilizer 34 [3-(2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)ethyl)-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione]

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