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BioLiP

PDB CCD ID: VGQ
Number of entries in BioLiP: 6
Chemical formula: C19 H15 Cl N4 O3 S
InChI: InChI=1S/C19H15ClN4O3S/c20-15-3-1-2-4-16(15)28-12-18(25)24(11-17-22-23-19(26)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H,23,26)
InChIKey: NBNRDDVQRANCKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)O)Cl
Name:2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
ChEMBL: CHEMBL4857000
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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