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BioLiP

PDB CCD ID: P9I
Number of entries in BioLiP: 3
Chemical formula: C15 H13 N2 O
InChI: InChI=1S/C15H12N2O/c1-11(18)15-10-12(13-6-2-4-8-16-13)14-7-3-5-9-17(14)15/h2-10H,1H3/p+1
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C/C(=C/1\C=C(c2[n+]1cccc2)c3ccccn3)/O
CACTVS 3.385CC(O)=C1C=C(c2ccccn2)c3cccc[n+]13
CACTVS 3.385CC(/O)=C/1C=C(c2ccccn2)c3cccc[n+]/13
ACDLabs 12.01O\C(=C2\C=C(c1ncccc1)c3cccc[n+]23)C
OpenEye OEToolkits 1.9.2CC(=C1C=C(c2[n+]1cccc2)c3ccccn3)O
Name:1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE
ZINC: ZINC000095920609
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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