SEQ2FUN

BioLiP

PDB CCD ID: TDU
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N4 O S
InChI: InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)21-19-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)
InChIKey: GGXCUZHEJUJACD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.370		O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2
OpenEye OEToolkits 1.7.2c1cc2c(cc1NC(=O)NCCC3=CCCCC3)snn2
Name:1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea;
1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenylethyl)urea
ChEMBL: CHEMBL2325441
ZINC: ZINC000075343937
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).