SEQ2FUN

BioLiP

PDB CCD ID: BT8
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N4 O3
InChI: InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
InChIKey: DKSVBVKHUICELN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOc1noc2cc(OCCC3CCN(CC3)c4ccc(C)nn4)ccc12
OpenEye OEToolkits 1.7.6CCOc1c2ccc(cc2on1)OCCC3CCN(CC3)c4ccc(nn4)C
ACDLabs 12.01n1nc(ccc1C)N2CCC(CC2)CCOc4ccc3c(onc3OCC)c4
Name:3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole;
BTA798
ChEMBL: CHEMBL2062774
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).