BioLiP

PDB

BioLiP

PDB CCD ID:

ONG

Number of entries in BioLiP:

Chemical formula:

C23 H19 N O4 S

InChI:

InChI=1S/C23H19NO4S/c25-19-7-5-15(23(26)24-13-16-3-1-2-4-17(16)14-24)11-22(19)29-18-6-8-20-21(12-18)28-10-9-27-20/h1-8,11-12,25H,9-10,13-14H2

InChIKey:

GNTZGEZCMHJEGG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c54CN(C(c1cc(c(cc1)O)Sc2cc3c(cc2)OCCO3)=O)Cc4cccc5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN(C2)C(=O)c3ccc(c(c3)Sc4ccc5c(c4)OCCO5)O
CACTVS 3.385	Oc1ccc(cc1Sc2ccc3OCCOc3c2)C(=O)N4Cc5ccccc5C4

Name:

{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone

ChEMBL:

CHEMBL5220579

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).