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- ChemComp-L2V: N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-yleth... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2V
NameName: N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide

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Chemical information

Composition
Formula: C32H28N6O2 / Number of atoms: 68 / Formula weight: 528.604 / Formal charge: 0
Others

8ilv

Type: non-polymer / PDB classification: HETAIN / Three letter code: L2V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ILV
History
Create componentAug 21, 2023
Initial releaseSep 6, 2023
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 3.385CCNC(=O)[CH](Cc1cccc(c1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
OpenEye OEToolkits 2.0.7CCNC(=O)C(Cc1cccc(c1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n5)C)C

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)[C@@H](Cc1cccc(c1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
OpenEye OEToolkits 2.0.7CCNC(=O)[C@@H](Cc1cccc(c1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n5)C)C

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InChI

InChI 1.06InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-11-13-27-29(19-25)37-21(3)20(2)36-27)18-24-7-5-6-22(16-24)8-9-23-10-12-26-28(17-23)35-15-14-34-26/h5-7,10-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m1/s1

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InChIKey

InChI 1.06HHORYOJAJULUEH-SSEXGKCCSA-N

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PDB entries

Showing all 1 items

PDB-8ilv:
Cryo-EM structure of PI3Kalpha in complex with compound 18

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