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BioLiP

PDB CCD ID: Y7I
Number of entries in BioLiP: 1
Chemical formula: C17 H20 Cl2 N2 O3
InChI: InChI=1S/C17H20Cl2N2O3/c1-12(22)21-10-17(11-21)2-4-20(5-3-17)16(23)24-9-13-6-14(18)8-15(19)7-13/h6-8H,2-5,9-11H2,1H3
InChIKey: DOULUUVAOFCQSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CC2(C1)CCN(CC2)C(=O)OCc3cc(cc(c3)Cl)Cl
ACDLabs 12.01CC(=O)N1CC2(CCN(CC2)C(=O)OCc2cc(Cl)cc(Cl)c2)C1
CACTVS 3.385CC(=O)N1CC2(CCN(CC2)C(=O)OCc3cc(Cl)cc(Cl)c3)C1
Name:(3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
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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