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BioLiP

PDB CCD ID: WCN
Number of entries in BioLiP: 6
Chemical formula: C22 H17 Cl N4 O3 S
InChI: InChI=1S/C22H17ClN4O3S/c1-29-19-5-3-2-4-17(19)16-10-11-24-12-18(16)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,26,28)
InChIKey: NKBJFGOHTSTLNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1c2ccncc2C(=O)Nc3nnc(s3)OCc4ccc(cc4)Cl
ACDLabs 12.01COc1ccccc1c1ccncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
CACTVS 3.385COc1ccccc1c2ccncc2C(=O)Nc3sc(OCc4ccc(Cl)cc4)nn3
Name:(4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide
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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