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BioLiP

PDB CCD ID: YJH
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N6 O
InChI: InChI=1S/C23H24N6O/c1-3-16(15-9-11-29(12-10-15)19-5-2-6-19)13-17(4-1)22-20-14-18(23-24-27-28-25-23)7-8-21(20)26-30-22/h1,3-4,7-8,13-15,19H,2,5-6,9-12H2,(H,24,25,27,28)
InChIKey: JZWSGCNSEOEUCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C2CCN(CC2)C3CCC3)c4c5cc(ccc5no4)c6[nH]nnn6
CACTVS 3.385C1CC(C1)N2CCC(CC2)c3cccc(c3)c4onc5ccc(cc45)c6[nH]nnn6
ACDLabs 12.01c1c(ccc2noc(c12)c1cccc(c1)C1CCN(CC1)C1CCC1)c1nnn[NH]1
Name:(3P,5M)-3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
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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