BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8Y

Number of entries in BioLiP:

Chemical formula:

C17 H21 F2 N3 O

InChI:

InChI=1S/C17H21F2N3O/c1-11-5-16(8-17(18,19)9-16)10-22(11)15(23)21-14-3-2-12-6-20-7-13(12)4-14/h2-4,11,20H,5-10H2,1H3,(H,21,23)

InChIKey:

AJUFHWAMJUHFGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@H]1CC2(CC(C2)(F)F)CN1C(=O)Nc3ccc4c(c3)CNC4
CACTVS 3.385	C[C@H]1CC2(CN1C(=O)Nc3ccc4CNCc4c3)CC(F)(F)C2
ACDLabs 14.52	CC1CC2(CC(F)(F)C2)CN1C(=O)Nc1cc2CNCc2cc1
OpenEye OEToolkits 3.1.0.0	CC1CC2(CC(C2)(F)F)CN1C(=O)Nc3ccc4c(c3)CNC4
CACTVS 3.385	C[CH]1CC2(CN1C(=O)Nc3ccc4CNCc4c3)CC(F)(F)C2

Name:

(7R)-N-(2,3-dihydro-1H-isoindol-5-yl)-2,2-difluoro-7-methyl-6-azaspiro[3.4]octane-6-carboxamide

ChEMBL:

CHEMBL5598901

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).