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BioLiP

PDB CCD ID: 3F3
Number of entries in BioLiP: 3
Chemical formula: C23 H23 N3 O3 S
InChI: InChI=1S/C23H23N3O3S/c1-27-17-6-4-5-15(13-17)14-20-25-26-23(29-20)22-21(28-16-9-11-24-12-10-16)18-7-2-3-8-1918)30-22/h2-8,13,16,24H,9-12,14H2,1H3
InChIKey: RWKJYYGODHUKPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
ACDLabs 12.01O(c1cccc(c1)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
CACTVS 3.385COc1cccc(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1
Name:4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL}-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE
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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