BioLiP

PDB

BioLiP

PDB CCD ID:

U1I

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O2

InChI:

InChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1

InChIKey:

DZYXVONDWNODKG-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C2(CCNC2)C(=O)OC
CACTVS 3.385	COC(=O)[C]1(CCNC1)c2ccc(C)cc2
CACTVS 3.385	COC(=O)[C@]1(CCNC1)c2ccc(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)[C@@]2(CCNC2)C(=O)OC
ACDLabs 12.01	COC(=O)C1(CCNC1)c1ccc(C)cc1

Name:

methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate

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).