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- ChemComp-NY6: 3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: NY6
NameName: 3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

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Chemical information

Composition
Formula: C27H32N6O5 / Number of atoms: 70 / Formula weight: 520.58 / Formal charge: 0
Others

7lmp

Type: non-polymer / PDB classification: HETAIN / Three letter code: NY6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LMP
History
Create componentFeb 9, 2021
Initial releaseMay 19, 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 3.385CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(CC4)C(=O)c5cnc[nH]5)NC3=O

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SMILES CANONICAL

CACTVS 3.385CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(CC4)C(=O)c5cnc[nH]5)NC3=O

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InChI

InChI 1.03InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)

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InChIKey

InChI 1.03RSEDTPABRZYZKU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7lmp:
Structure of full-length human lambda-6A light chain JTO in complex with stabilizer 36 [3-(2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)ethyl)-8-(1H-imidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione]

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