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BioLiP

PDB CCD ID: YNE
Number of entries in BioLiP: 3
Chemical formula: C22 H25 N5 O2 S
InChI: InChI=1S/C22H25N5O2S/c1-13-17(14(2)27(3)26-13)12-19-24-25-22(29-19)21-20(28-15-8-10-23-11-9-15)16-6-4-5-7-18(16)30-21/h4-7,15,23H,8-12H2,1-3H3
InChIKey: XZORQADPEUSNQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
ACDLabs 12.01n1n(c(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C)C
CACTVS 3.385Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C
Name:2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
ChEMBL: CHEMBL3237438
ZINC: ZINC000095921427
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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