BioLiP

PDB

BioLiP

PDB CCD ID:

A1B09

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O3

InChI:

InChI=1S/C13H17NO3/c1-17-12-5-3-2-4-10(12)8-13(16)14-7-6-11(15)9-14/h2-5,11,15H,6-9H2,1H3

InChIKey:

MYUHZHXRZFYTPE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1CC(=O)N2CC[C@@H](O)C2
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CCC(C2)O
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CC[C@H](C2)O
ACDLabs 14.52	OC1CCN(C1)C(=O)Cc1ccccc1OC
CACTVS 3.385	COc1ccccc1CC(=O)N2CC[CH](O)C2

Name:

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-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).