SEQ2FUN

BioLiP

PDB CCD ID: JST
Number of entries in BioLiP: 1
Chemical formula: C13 H14 Cl N3 S
InChI: InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
InChIKey: ZVZPCRKQNRRBOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CCCN=C1NN=C(CS1)c2ccc(cc2)Cl
ACDLabs 10.04Clc2ccc(C1=NNC(=N/CC\C=C)/SC1)cc2
CACTVS 3.341Clc1ccc(cc1)C2=NNC(SC2)=NCCC=C
Name:BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE;
N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE
DrugBank: DB08028
ZINC: ZINC000006761168
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).