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BioLiP

PDB CCD ID: U4C
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N2 O
InChI: InChI=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
InChIKey: ABOZUPQQWCLVDB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2ccccc2C[C]13CCCN3
ACDLabs 12.01O=C1Nc2ccccc2CC21CCCN2
CACTVS 3.385O=C1Nc2ccccc2C[C@@]13CCCN3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC3(CCCN3)C(=O)N2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@]3(CCCN3)C(=O)N2
Name:(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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