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- ChemComp-U4C: (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one -

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Basic information

EntryDatabase: PDB chemical components / ID: U4C
NameName: (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one

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Chemical information

Composition
Formula: C12H14N2O / Number of atoms: 29 / Formula weight: 202.252 / Formal charge: 0
Others

7gps

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GPS
History
Create componentAug 29, 2023
Initial releaseNov 29, 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

ACDLabs 12.01O=C1Nc2ccccc2CC21CCCN2
CACTVS 3.385O=C1Nc2ccccc2C[C]13CCCN3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC3(CCCN3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccccc2C[C@@]13CCCN3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@]3(CCCN3)C(=O)N2

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InChI

InChI 1.06InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m0/s1

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InChIKey

InChI 1.06ABOZUPQQWCLVDB-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
OpenEye OEToolkits 2.0.7(3~{S})-spiro[1,4-dihydroquinoline-3,2'-pyrrolidine]-2-one

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PDB entries

Showing all 2 items

PDB-7gps:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0120

PDB-7h1n:
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0120

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