SEQ2FUN

BioLiP

PDB CCD ID: A1ASD
Number of entries in BioLiP: 3
Chemical formula: C24 H25 N O5
InChI: InChI=1S/C24H25NO5/c1-4-8-16-13-20(26)30-23-21(16)18(28-2)14-19(29-3)22(23)24(27)25-12-7-10-15-9-5-6-11-17(15)25/h5-6,9,11,13-14H,4,7-8,10,12H2,1-3H3
InChIKey: LRPUQCTZOSTSGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC1=CC(=O)Oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12
OpenEye OEToolkits 2.0.7CCCC1=CC(=O)Oc2c1c(cc(c2C(=O)N3CCCc4c3cccc4)OC)OC
ACDLabs 12.01COc1cc(OC)c(c2OC(=O)C=C(CCC)c21)C(=O)N1CCCc2ccccc21
Name:8-(3,4-dihydroquinoline-1(2H)-carbonyl)-5,7-dimethoxy-4-propyl-2H-1-benzopyran-2-one;
BNS22
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).