SEQ2FUN

BioLiP

PDB CCD ID: AWS
Number of entries in BioLiP: 2
Chemical formula: C13 H15 N O3
InChI: InChI=1S/C13H15NO3/c1-8-6-12(16)17-13-9(8)4-5-11(15)10(13)7-14(2)3/h4-6,15H,7H2,1-3H3
InChIKey: MCRZGRPWUSQQLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=CC(=O)Oc2c1ccc(c2CN(C)C)O
CACTVS 3.385CN(C)Cc1c(O)ccc2C(=CC(=O)Oc12)C
Name:8-[(dimethylamino)methyl]-4-methyl-7-oxidanyl-chromen-2-one
ZINC: ZINC000000140907
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).