BioLiP

PDB

BioLiP

PDB CCD ID:

XJG

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O3

InChI:

InChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3

InChIKey:

RFBYLLKEEZKILL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2
ACDLabs 10.04	O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3
OpenEye OEToolkits 1.6.1	CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2

Name:

1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE

ChEMBL:

CHEMBL1215468

ZINC:

ZINC000058575903

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).