BioLiP

PDB

BioLiP

PDB CCD ID:

06D

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O2

InChI:

InChI=1S/C14H19NO2/c1-3-14(16)15-10-4-5-13(15)11-6-8-12(17-2)9-7-11/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1

InChIKey:

WEJKDJNGWBEPQM-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCC[C@H]1c2ccc(OC)cc2
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCC1c2ccc(cc2)OC
CACTVS 3.385	CCC(=O)N1CCC[CH]1c2ccc(OC)cc2
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC[C@H]1c2ccc(cc2)OC

Name:

1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

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).