BioLiP

PDB

BioLiP

PDB CCD ID:

E0P

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)C
ACDLabs 12.01	CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)=O
CACTVS 3.385	CCOC(=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, Lydia 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).