SEQ2FUN

BioLiP

PDB CCD ID: GUJ
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N3 O S
InChI: InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3
InChIKey: QLGVMPYXPORRCO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
OpenEye OEToolkits 2.0.6Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4
ACDLabs 12.01c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C
Name:3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
ChEMBL: CHEMBL4562288
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).