SEQ2FUN

BioLiP

PDB CCD ID: 8HP
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N4 O S
InChI: InChI=1S/C18H15ClN4OS/c19-12-7-5-11(6-8-12)9-22-17-15(13-3-1-2-4-14(13)25-17)16-20-10-21-23(16)18(22)24/h5-8,10H,1-4,9H2
InChIKey: SRUIZVZXCPBTGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c5c(CN3C(n4c(c2c1CCCCc1sc23)ncn4)=O)ccc(c5)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1CN2c3c(c4c(s3)CCCC4)-c5ncnn5C2=O)Cl
CACTVS 3.385Clc1ccc(CN2C(=O)n3ncnc3c4c5CCCCc5sc24)cc1
Name:6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
ChEMBL: CHEMBL1463540
ZINC: ZINC000002890884
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).