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BioLiP

PDB CCD ID: LNU
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N2 O5
InChI: InChI=1S/C22H24N2O5/c1-4-28-22(25)19-10-15-6-5-7-16-12-23-29-21(16)20(15)24(19)13-14-8-17(26-2)11-18(9-14)27-3/h8-12H,4-7,13H2,1-3H3
InChIKey: YNGBQIFIRITUMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc2c(n1Cc3cc(cc(c3)OC)OC)-c4c(cno4)CCC2
CACTVS 3.385CCOC(=O)c1cc2CCCc3cnoc3c2n1Cc4cc(OC)cc(OC)c4
Name:ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
ChEMBL: CHEMBL4747905
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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