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BioLiP

PDB CCD ID: S99
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N2 O3
InChI: InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-19(16-26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2
InChIKey: TYFRKNIHBGHMEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC(O)(CCCCCCc1ccccc1)c2occ(n2)c3ccccn3
ACDLabs 10.04n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCCCCCC(c2nc(co2)c3ccccn3)(O)O
Name:7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
ZINC: ZINC000039001796
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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