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BioLiP

PDB CCD ID: WGQ
Number of entries in BioLiP: 1
Chemical formula: C11 H10 Cl N3 S
InChI: InChI=1S/C11H10ClN3S/c1-2-6-15-10(13-14-11(15)16)8-4-3-5-9(12)7-8/h2-5,7H,1,6H2,(H,14,16)
InChIKey: WPVJPFLNVCGFQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)C2=NNC(=S)N2CC=C
OpenEye OEToolkits 2.0.7C=CCN1C(=NNC1=S)c2cccc(c2)Cl
ACDLabs 12.01Clc1cccc(c1)C1=NNC(=S)N1CC=C
Name:(5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
ChEMBL: CHEMBL1531249
ZINC: ZINC000018254737
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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