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- ChemComp-VEN: 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: VEN
NameName: 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
Synonyms: 141754136; 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one

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Chemical information

Composition
Formula: C27H29N5O4S2 / Number of atoms: 67 / Formula weight: 551.68 / Formal charge: 0
Others

7oil

Type: non-polymer / PDB classification: HETAIN / Three letter code: VEN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OIL
History
Create componentMay 11, 2021
Initial releaseJul 14, 2021
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 3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O)C)C(=O)N(C5)C(C)C6CC6

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O)C)C(=O)N(C5)[C@@H](C)C6CC6

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InChI

InChI 1.03InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1

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InChIKey

InChI 1.03XOMFDZJQLSPGGV-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-7oil:
mPI3Kd in complex with compound 58

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