SEQ2FUN

BioLiP

PDB CCD ID: 17V
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2 S
InChI: InChI=1S/C18H18N4O2S/c1-10(2)22-18(20-9-21-22)15-8-11-5-6-24-14-7-12(17(19)23)3-4-13(14)16(11)25-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,23)
InChIKey: DJWGTNCIAUYYCQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)c2
OpenEye OEToolkits 1.7.6CC(C)n1c(ncn1)c2cc3c(s2)-c4ccc(cc4OCC3)C(=O)N
ACDLabs 12.01O=C(N)c3cc4OCCc2c(sc(c1ncnn1C(C)C)c2)c4cc3
Name:2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
ChEMBL: CHEMBL2322764
ZINC: ZINC000095581640

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).