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BioLiP

PDB CCD ID: 5IK
Number of entries in BioLiP: 4
Chemical formula: C26 H25 N O4
InChI: InChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3
InChIKey: RTJRBYKZQSYWCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2
OpenEye OEToolkits 2.0.7CN(Cc1ccccc1)Cc2ccc(cc2)COc3ccc4c(c3)OC(=O)C=C4CO
Name:4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one
ChEMBL: CHEMBL3586771
ZINC: ZINC000473132403
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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