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BioLiP

PDB CCD ID: I2W
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl N5 O S
InChI: InChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18)
InChIKey: RMTODJAENUIFJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3
CACTVS 3.385Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3
Name:2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
ZINC: ZINC000008154828
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).
  • 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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