BioLiP

PDB

BioLiP

PDB CCD ID:

A1D5U

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O2

InChI:

InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1

InChIKey:

DUGOZIWVEXMGBE-CHWSQXEVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[CH]([CH]1CCCCN1)c2ccccc2
CACTVS 3.385	COC(=O)[C@@H]([C@H]1CCCCN1)c2ccccc2
OpenEye OEToolkits 2.0.7	COC(=O)[C@H](c1ccccc1)[C@H]2CCCCN2
OpenEye OEToolkits 2.0.7	COC(=O)C(c1ccccc1)C2CCCCN2

Name:

Dexmethylphenidate;
Dexmethylphenidate

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).