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BioLiP

PDB CCD ID: X25
Number of entries in BioLiP: 3
Chemical formula: C23 H23 N3 O3
InChI: InChI=1S/C23H23N3O3/c1-15-21-18(27-17-10-12-24-13-11-17)8-5-9-19(21)28-22(15)23-25-20(26-29-23)14-16-6-3-2-4-7-16/h2-9,17,24H,10-14H2,1H3
InChIKey: QVBWWXFSCCHYFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccccc5
CACTVS 3.385Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc5ccccc5)n4
ACDLabs 12.01n1c(onc1Cc2ccccc2)c4oc5cccc(OC3CCNCC3)c5c4C
Name:4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
ChEMBL: CHEMBL2171217
ZINC: ZINC000095556342
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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