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BioLiP

PDB CCD ID: YQO
Number of entries in BioLiP: 2
Chemical formula: C13 H10 Cl2 N2 O3
InChI: InChI=1S/C13H10Cl2N2O3/c14-7-1-2-8(9(15)5-7)10-6-13(20-17-10)4-3-11(18)16-12(13)19/h1-2,5H,3-4,6H2,(H,16,18,19)/t13-/m0/s1
InChIKey: KFAVXUHSPFYSLI-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)C2=NOC3(C2)CCC(=O)NC3=O
CACTVS 3.385Clc1ccc(c(Cl)c1)C2=NO[C]3(CCC(=O)NC3=O)C2
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)C2=NO[C@]3(C2)CCC(=O)NC3=O
CACTVS 3.385Clc1ccc(c(Cl)c1)C2=NO[C@@]3(CCC(=O)NC3=O)C2
Name:(5S)-3-(2,4-dichlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
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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