BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQD

Number of entries in BioLiP:

Chemical formula:

C13 H16 F N O2

InChI:

InChI=1S/C13H16FNO2/c1-17-12(16)13(6-7-15-9-13)8-10-2-4-11(14)5-3-10/h2-5,15H,6-9H2,1H3/t13-/m1/s1

InChIKey:

WYCCPDWBKLUXRN-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)C1(CCNC1)Cc2ccc(cc2)F
CACTVS 3.385	COC(=O)[C]1(CCNC1)Cc2ccc(F)cc2
OpenEye OEToolkits 2.0.7	COC(=O)[C@]1(CCNC1)Cc2ccc(cc2)F
ACDLabs 12.01	O=C(OC)C1(Cc2ccc(F)cc2)CCNC1
CACTVS 3.385	COC(=O)[C@]1(CCNC1)Cc2ccc(F)cc2

Name:

methyl (3S)-3-[(4-fluorophenyl)methyl]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).