BioLiP

PDB

BioLiP

PDB CCD ID:

L0R

Number of entries in BioLiP:

Chemical formula:

C23 H26 N2 O3

InChI:

InChI=1S/C23H26N2O3/c26-22(17-28-20-10-2-1-3-11-20)25-14-7-6-12-21(25)23(27)24-15-13-18-8-4-5-9-19(18)16-24/h1-5,8-11,21H,6-7,12-17H2/t21-/m1/s1

InChIKey:

CJQMUNJPWNNVDR-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(COc1ccccc1)N2CCCC[CH]2C(=O)N3CCc4ccccc4C3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)OCC(=O)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
CACTVS 3.370	O=C(COc1ccccc1)N2CCCC[C@@H]2C(=O)N3CCc4ccccc4C3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)OCC(=O)N2CCCCC2C(=O)N3CCc4ccccc4C3
ACDLabs 12.01	O=C(N3C(C(=O)N2Cc1ccccc1CC2)CCCC3)COc4ccccc4

Name:

1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone

ChEMBL:

CHEMBL3431692

ZINC:

ZINC000095920878

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).