BioLiP

PDB

BioLiP

PDB CCD ID:

37U

Number of entries in BioLiP:

Chemical formula:

C21 H24 F N3 O2

InChI:

InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

InChIKey:

JGZSVYZIJHGHMA-MOPGFXCFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)F)N
CACTVS 3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(F)c3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cccc(c3)F)N
ACDLabs 12.01	O=C(NCc1cccc(F)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
CACTVS 3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(F)c3

Name:

D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide;
(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluorophenyl)methyl)pyrrolidine-2-carboxamide

DrugBank:

DB07027

ZINC:

ZINC000039020704

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).