BioLiP

PDB

BioLiP

PDB CCD ID:

9IQ

Number of entries in BioLiP:

Chemical formula:

C31 H30 N2 O7

InChI:

InChI=1S/C31H30N2O7/c1-6-39-31-24-14-22(7-8-23(24)28(37)26(33-31)30(38)32-15-25(34)35)40-29-18(4)12-21(13-19(29)5)27(36)20-10-16(2)9-17(3)11-20/h7-14,37H,6,15H2,1-5H3,(H,32,38)(H,34,35)

InChIKey:

UXSXEVSQLAGZML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(C)c4)cc12
OpenEye OEToolkits 2.0.7	CCOc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c(cc(cc3C)C(=O)c4cc(cc(c4)C)C)C

Name:

2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

ChEMBL:

CHEMBL5204264

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).