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- ChemComp-VL1: Gedatolisib -

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Basic information

EntryDatabase: PDB chemical components / ID: VL1
NameName: Gedatolisib
Synonyms: N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea

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Chemical information

Composition
Formula: C32H41N9O4 / Number of atoms: 86 / Formula weight: 615.726 / Formal charge: 0
Others

7jwe

Type: non-polymer / PDB classification: HETAIN / Three letter code: VL1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JWE
History
Create componentAug 26, 2020
Modify synonymsMar 13, 2021
Initial releaseMar 17, 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

ACDLabs 12.01C(N1CCC(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O
CACTVS 3.385CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
OpenEye OEToolkits 2.0.7CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.385CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
OpenEye OEToolkits 2.0.7CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6

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InChI

InChI 1.03InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)

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InChIKey

InChI 1.03DWZAEMINVBZMHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
OpenEye OEToolkits 2.0.71-[4-[4-(dimethylamino)piperidin-1-yl]carbonylphenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-7jwe:
Gedatolisib bound to the PI3Kg catalytic subunit p110 gamma

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