BioLiP

PDB

BioLiP

PDB CCD ID:

VHD

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O3

InChI:

InChI=1S/C18H19NO3/c1-11(2)14-7-15(17(21)8-16(14)20)18(22)19-9-12-5-3-4-6-13(12)10-19/h3-8,11,20-21H,9-10H2,1-2H3

InChIKey:

DPKGPEGXWFTAIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)c1cc(c(cc1O)O)C(=O)N2Cc3ccccc3C2
ACDLabs 10.04	O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2ccccc2C3
CACTVS 3.352	CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccccc3C2

Name:

4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL

ChEMBL:

CHEMBL1215467

ZINC:

ZINC000036475913

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).