BioLiP

PDB

BioLiP

PDB CCD ID:

YT7

Number of entries in BioLiP:

Chemical formula:

C22 H23 F N2 O2

InChI:

InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2

InChIKey:

RNRYULFRLCBRQS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN(C2=O)CC3CCN(CC3)CC(=O)c4ccc(cc4)F
ACDLabs 12.01	O=C(CN1CCC(CC1)CN1Cc2ccccc2C1=O)c1ccc(F)cc1
CACTVS 3.385	Fc1ccc(cc1)C(=O)CN2CCC(CC2)CN3Cc4ccccc4C3=O

Name:

Roluperidone;
2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one;
MIN-101

ChEMBL:

CHEMBL4297605

DrugBank:

DB13080

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).