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BioLiP Library

PDB CCD ID: DL2
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N2 O4
InChI: InChI=1S/C18H17ClN2O4/c19-13-6-5-12(20-17(13)23)11-16(22)21-9-7-18(8-10-21)24-14-3-1-2-4-15(14)25-18/h1-4,6H,5,7-11H2
InChIKey: PBLFEEIOVIDZSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)CC4=NC(=O)C(=CC4)Cl
CACTVS 3.385ClC1=CCC(=NC1=O)CC(=O)N2CCC3(CC2)Oc4ccccc4O3
Name:5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-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)(download the PDF file).
  • 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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