BioLiP

PDB

BioLiP

PDB CCD ID:

PV1

Number of entries in BioLiP:

Chemical formula:

C15 H12 Br N O3

InChI:

InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2

InChIKey:

OTKZPCDLOLLPPV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CN(C2)C(=O)c3cc(c(cc3O)O)Br
CACTVS 3.385	Oc1cc(O)c(cc1Br)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01	Brc1cc(c(O)cc1O)C(=O)N3Cc2ccccc2C3

Name:

(5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone

ChEMBL:

CHEMBL4168598

ZINC:

ZINC000034777595

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).