BioLiP

PDB

BioLiP

PDB CCD ID:

TZR

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O2

InChI:

InChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1

InChIKey:

AHYYDCAAWMKXAQ-OLZOCXBDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1C[C@@H]([C@@H](C1)c2ccccc2)CO
OpenEye OEToolkits 2.0.7	CC(=O)N1CC(C(C1)c2ccccc2)CO
CACTVS 3.385	CC(=O)N1C[C@H](CO)[C@@H](C1)c2ccccc2
CACTVS 3.385	CC(=O)N1C[CH](CO)[CH](C1)c2ccccc2
ACDLabs 12.01	OCC1CN(CC1c1ccccc1)C(=O)C

Name:

1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]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).