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BioLiP

PDB CCD ID: 4X4
Number of entries in BioLiP: 4
Chemical formula: C21 H18 N4 O3
InChI: InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11-12,24H,8,10H2,1H3,(H,23,26)
InChIKey: WIMLBKFZRMRSHL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34)c5occc5
CACTVS 3.370COC1=CC=C2n3cc4cccnc4c3C(=C2N1)CCNC(=O)c5occc5
OpenEye OEToolkits 1.7.0COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5
Name:N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide
ZINC: ZINC000066166061
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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