SEQ2FUN

BioLiP

PDB CCD ID: STK
Number of entries in BioLiP: 1
Chemical formula: C11 H7 Cl N4 O S
InChI: InChI=1S/C11H7ClN4OS/c12-7-2-1-3-8(6-7)18-10-5-4-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
InChIKey: ONDJIHGHEXNTAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)SC2=NN3C(=NNC3=O)C=C2
Name:3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
ChEMBL: CHEMBL5079105
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).