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BioLiP

PDB CCD ID: J24
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N O5
InChI: InChI=1S/C22H23NO5/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15/h3-9,24H,2,10-14H2,1H3
InChIKey: OGXGATRCXHSTEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCOCC4
CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCOCC3)O)oc1c4ccccc4
Name:ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
ChEMBL: CHEMBL1377095
ZINC: ZINC000019593719
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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