BioLiP

PDB

BioLiP

PDB CCD ID:

9II

Number of entries in BioLiP:

Chemical formula:

C25 H20 N2 O6

InChI:

InChI=1S/C25H20N2O6/c1-32-25-20-13-18(33-17-9-7-16(8-10-17)15-5-3-2-4-6-15)11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)

InChIKey:

ORXLENKYLYVGFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)c4ccccc4
CACTVS 3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12

Name:

2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid

ChEMBL:

CHEMBL5171808

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).