BioLiP

PDB

BioLiP

PDB CCD ID:

6GA

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N2 O3

InChI:

InChI=1S/C17H17FN2O3/c18-14-8-6-12(7-9-14)10-15(17(22)20-23)16(21)19-11-13-4-2-1-3-5-13/h1-9,15,23H,10-11H2,(H,19,21)(H,20,22)/t15-/m0/s1

InChIKey:

UBULRDFJXZRBJH-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCc1ccccc1)C(C(=O)NO)Cc2ccc(cc2)F
OpenEye OEToolkits 2.0.4	c1ccc(cc1)CNC(=O)[C@H](Cc2ccc(cc2)F)C(=O)NO
CACTVS 3.385	ONC(=O)[CH](Cc1ccc(F)cc1)C(=O)NCc2ccccc2
CACTVS 3.385	ONC(=O)[C@@H](Cc1ccc(F)cc1)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.4	c1ccc(cc1)CNC(=O)C(Cc2ccc(cc2)F)C(=O)NO

Name:

(2S)-N~1~-benzyl-2-[(4-fluorophenyl)methyl]-N~3~-hydroxypropanediamide

ZINC:

ZINC000095576973

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).