BioLiP

PDB

BioLiP

PDB CCD ID:

874

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O4

InChI:

InChI=1S/C19H21NO4/c1-11(2)14-7-15(18(23)16(10-21)17(14)22)19(24)20-8-12-5-3-4-6-13(12)9-20/h3-7,11,21-23H,8-10H2,1-2H3

InChIKey:

IODZYBOPABZETN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6	CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01	C1N(Cc2c1cccc2)C(c3cc(c(c(c3O)CO)O)C(C)C)=O

Name:

(2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone;
(1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone

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).