SEQ2FUN

BioLiP

PDB CCD ID: 2R4
Number of entries in BioLiP: 2
Chemical formula: C25 H19 N O3 S
InChI: InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2
InChIKey: JAMULYFATHSZJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C5c6cccc(c2cccc1c3c(sc12)cccc3)c6OC(N4CCOCC4)=C5
CACTVS 3.385O=C1C=C(Oc2c1cccc2c3cccc4c3sc5ccccc45)N6CCOCC6
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3cccc(c3s2)c4cccc5c4OC(=CC5=O)N6CCOCC6
Name:8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one;
NU7441
ChEMBL: CHEMBL188678
ZINC: ZINC000003938693
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).