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- ChemComp-P5V: (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: P5V
NameName: (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one

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Chemical information

Composition
Formula: C23H20N4O2 / Number of atoms: 49 / Formula weight: 384.431 / Formal charge: 0
Others

6pyu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P5V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PYU
History
Create componentJul 31, 2019
Initial releaseAug 28, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6
CACTVS 3.385O=C1Nc2ccc(cc2[C]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3ccc4c(c3)C5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccc(cc2[C@@]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3ccc4c(c3)[C@@]5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2

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InChI

InChI 1.03InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1

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InChIKey

InChI 1.03PXPGVPPGCPSCSN-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
OpenEye OEToolkits 2.0.7(3~{S})-1'-cyclopropylcarbonyl-5-quinoxalin-6-yl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one

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PDB entries

Showing all 1 items

PDB-6pyu:
Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one)

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