BioLiP

PDB

BioLiP

PDB CCD ID:

FJS

Number of entries in BioLiP:

Chemical formula:

C29 H23 N3 O5

InChI:

InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)

InChIKey:

MNRGCENZNLYERC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)c5cncc6c5cccc6
CACTVS 3.385	COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56

Name:

N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide

ZINC:

ZINC000584905578

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).