SEQ2FUN

BioLiP

PDB CCD ID: H3J
Number of entries in BioLiP: 1
Chemical formula: C11 H9 N O2
InChI: InChI=1S/C11H9NO2/c1-8-4-5-10(13)11(8)14-9-3-2-6-12-7-9/h2-7H,1H3
InChIKey: OXHUSRBHFWQZGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C(C(=O)C=C1)Oc2cccnc2
CACTVS 3.385CC1=C(Oc2cccnc2)C(=O)C=C1
ACDLabs 12.01n2cccc(OC=1C(C=CC=1C)=O)c2
Name:3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-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).