BioLiP

PDB

BioLiP

PDB CCD ID:

L7C

Number of entries in BioLiP:

Chemical formula:

C19 H20 F N3 O2

InChI:

InChI=1S/C19H20FN3O2/c20-16-6-2-1-5-14(16)8-9-18(24)23-12-10-15(13-23)19(25)22-17-7-3-4-11-21-17/h1-7,11,15H,8-10,12-13H2,(H,21,22,25)/t15-/m1/s1

InChIKey:

APMPJDBWBVVBBD-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCC(=O)N2CC[C@H](C2)C(=O)Nc3ccccn3)F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCC(=O)N2CCC(C2)C(=O)Nc3ccccn3)F
ACDLabs 12.01	O=C(Nc1ccccn1)C1CCN(C1)C(=O)CCc1ccccc1F
CACTVS 3.385	Fc1ccccc1CCC(=O)N2CC[CH](C2)C(=O)Nc3ccccn3
CACTVS 3.385	Fc1ccccc1CCC(=O)N2CC[C@H](C2)C(=O)Nc3ccccn3

Name:

(3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide

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).