SEQ2FUN

BioLiP

PDB CCD ID: A1ASE
Number of entries in BioLiP: 3
Chemical formula: C24 H25 N O5
InChI: InChI=1S/C24H25NO5/c1-2-6-17-15-21(27)30-23-18(17)10-11-20(29-14-13-26)22(23)24(28)25-12-5-8-16-7-3-4-9-19(16)25/h3-4,7,9-11,15,26H,2,5-6,8,12-14H2,1H3
InChIKey: HGTXNVIQKNDWLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCO
CACTVS 3.385CCCC1=CC(=O)Oc2c1ccc(OCCO)c2C(=O)N3CCCc4ccccc34
ACDLabs 12.01OCCOc1ccc2c(OC(=O)C=C2CCC)c1C(=O)N1CCCc2ccccc21
Name:8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one;
obex 5c
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).