BioLiP

PDB

BioLiP

PDB CCD ID:

L7W

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N3 O3

InChI:

InChI=1S/C18H18FN3O3/c19-14-5-1-2-6-15(14)25-12-17(23)22-10-8-13(11-22)18(24)21-16-7-3-4-9-20-16/h1-7,9,13H,8,10-12H2,(H,20,21,24)/t13-/m0/s1

InChIKey:

DDCJGHSYQAZZSQ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccccc1OCC(=O)N2CC[C@@H](C2)C(=O)Nc3ccccn3
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCC(=O)N2CCC(C2)C(=O)Nc3ccccn3)F
ACDLabs 12.01	O=C(Nc1ccccn1)C1CCN(C1)C(=O)COc1ccccc1F
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)OCC(=O)N2CC[C@@H](C2)C(=O)Nc3ccccn3)F
CACTVS 3.385	Fc1ccccc1OCC(=O)N2CC[CH](C2)C(=O)Nc3ccccn3

Name:

(3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide

ZINC:

ZINC000019747821

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).