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BioLiP

PDB CCD ID: 5PB
Number of entries in BioLiP: 1
Chemical formula: C23 H18 Cl N3 O3 S
InChI: InChI=1S/C23H18ClN3O3S/c24-18-8-6-17(7-9-18)21(28)15-31-23-26-25-22(29)27(23)19-10-12-20(13-11-19)30-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,29)
InChIKey: FNMAMFARXSOJGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)COc2ccc(cc2)N3C(=O)NN=C3SCC(=O)c4ccc(cc4)Cl
CACTVS 3.352Clc1ccc(cc1)C(=O)CSC2=NNC(=O)N2c3ccc(OCc4ccccc4)cc3
Name:4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
ZINC: ZINC000001324193
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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