SEQ2FUN

BioLiP

PDB CCD ID: JG2
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 O3
InChI: InChI=1S/C20H23N3O3/c24-20(25,14-8-2-1-4-10-16-11-5-3-6-12-16)19-23-22-18(26-19)17-13-7-9-15-21-17/h3,5-7,9,11-13,15,24-25H,1-2,4,8,10,14H2
InChIKey: KSJFCWCEVWDLIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O
ACDLabs 12.01n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)cccc3
Name:7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol;
7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form
ZINC: ZINC000098209045
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).