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BioLiP

PDB CCD ID: E0P
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N2 O4
InChI: InChI=1S/C18H18N2O4/c1-4-23-18(22)13-8-12-15(21)11-7-10(9(2)3)5-6-14(11)24-17(12)20-16(13)19/h5-9H,4H2,1-3H3,(H2,19,20)
InChIKey: PFDJAEKKGJFCNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)C
ACDLabs 12.01CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)=O
CACTVS 3.385CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C(C)C
Name:ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
ZINC: ZINC000038339121
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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