BioLiP

PDB

BioLiP

PDB CCD ID:

4Y4

Number of entries in BioLiP:

Chemical formula:

C21 H27 N O3

InChI:

InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m1/s1

InChIKey:

JWHAUXFOSRPERK-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCNC[CH](O)COc1ccccc1C(=O)CCc2ccccc2
OpenEye OEToolkits 2.0.7	CCCNCC(COc1ccccc1C(=O)CCc2ccccc2)O
OpenEye OEToolkits 2.0.7	CCCNC[C@H](COc1ccccc1C(=O)CCc2ccccc2)O
CACTVS 3.385	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc2ccccc2

Name:

1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one

ChEMBL:

CHEMBL1788268

ZINC:

ZINC000001530760

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).