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BioLiP

PDB CCD ID: JVQ
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N2 O3
InChI: InChI=1S/C13H16N2O3/c1-2-15-7-9-5-11-12(18-8-17-11)6-10(9)14-4-3-13(15)16/h5-6,14H,2-4,7-8H2,1H3
InChIKey: LCKKANZPYFOBHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1Cc2cc3c(cc2NCCC1=O)OCO3
CACTVS 3.385CCN1Cc2cc3OCOc3cc2NCCC1=O
Name:14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one
ChEMBL: CHEMBL3438117
ZINC: ZINC000299851959
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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