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BioLiP

PDB CCD ID: UYL
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N2 O
InChI: InChI=1S/C8H12N2O/c11-7-4-8(6-10-7)2-1-3-9-5-8/h6,9H,1-5H2/t8-/m1/s1
InChIKey: JXAZNKVKSBLOCY-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1C[C]2(CCCNC2)C=N1
CACTVS 3.385O=C1C[C@@]2(CCCNC2)C=N1
OpenEye OEToolkits 2.0.7C1C[C@@]2(CC(=O)N=C2)CNC1
OpenEye OEToolkits 2.0.7C1CC2(CC(=O)N=C2)CNC1
ACDLabs 12.01O=C1N=CC2(C1)CCCNC2
Name:(5R)-2,7-diazaspiro[4.5]dec-1-en-3-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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