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- ChemComp-EO5: ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: EO5
NameName: ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[
Synonyms: LASW1976

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Chemical information

Composition
Formula: C28H26N8O4S / Number of atoms: 67 / Formula weight: 570.622 / Formal charge: 0
Others

6g6w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G6W
History
Create componentApr 3, 2018
Initial releaseNov 7, 2018
Modify synonymsJun 5, 2020
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 3.385C[CH](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6
OpenEye OEToolkits 2.0.6Cc1ccn2c1C(=O)N(C(=N2)C(C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6
OpenEye OEToolkits 2.0.6Cc1ccn2c1C(=O)N(C(=N2)[C@H](C)Nc3c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6

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InChI

InChI 1.03InChI=1S/C28H26N8O4S/c1-16-9-10-35-24(16)28(38)36(20-7-5-4-6-8-20)27(33-35)17(2)32-26-23-22(14-29-25(23)30-15-31-26)18-11-19(13-21(37)12-18)34-41(3,39)40/h4-15,17,34,37H,1-3H3,(H2,29,30,31,32)/t17-/m0/s1

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InChIKey

InChI 1.03AYLIBFXIKSYUIG-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-6g6w:
HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976

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