BioLiP

PDB

BioLiP

PDB CCD ID:

83S

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O3

InChI:

InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3

InChIKey:

SVCSVCKMYMUSOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6	CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01	C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O

Name:

5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde

ChEMBL:

CHEMBL5804511

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).