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BioLiP

PDB CCD ID: IR5
Number of entries in BioLiP: 1
Chemical formula: C23 H19 N O3
InChI: InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3
InChIKey: AHWAKNWAECVAHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4CO
CACTVS 3.370CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO
ACDLabs 12.01O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4ccccc4CO)C
Name:1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
ChEMBL: CHEMBL3770493
ZINC: ZINC000095920942
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)(download the PDF file).
  • 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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