SEQ2FUN

BioLiP

PDB CCD ID: Y9Q
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N3 O3
InChI: InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
InChIKey: OJQMKCBWYCWFPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)N(CCCCOCC(=O)O)c1cnc(c(n1)c2ccccc2)c3ccccc3
CACTVS 3.385CC(C)N(CCCCOCC(O)=O)c1cnc(c2ccccc2)c(n1)c3ccccc3
Name:2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid
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).