SEQ2FUN

BioLiP

PDB CCD ID: A1ABU
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O
InChI: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CNC(=O)C23CCNCC3
CACTVS 3.385O=C1NCN(c2ccccc2)C13CCNCC3
ACDLabs 12.01O=C1NCN(c2ccccc2)C21CCNCC2
Name:1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).