BioLiP

PDB

BioLiP

PDB CCD ID:

A1EAC

Number of entries in BioLiP:

Chemical formula:

C23 H18 N2 O6

InChI:

InChI=1S/C23H18N2O6/c1-30-23-18-11-16(31-15-7-6-13-4-2-3-5-14(13)10-15)8-9-17(18)21(28)20(25-23)22(29)24-12-19(26)27/h2-11,28H,12H2,1H3,(H,24,29)(H,26,27)

InChIKey:

OJFUTFNCRATZLZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc4ccccc4c3
CACTVS 3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc4ccccc4c3)cc12

Name:

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

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).