BioLiP

PDB

BioLiP

PDB CCD ID:

AJF

Number of entries in BioLiP:

Chemical formula:

C19 H19 N O4

InChI:

InChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1

InChIKey:

KLOCVZYWJLNHFL-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O
OpenEye OEToolkits 2.0.7	CC(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(=O)OC
OpenEye OEToolkits 2.0.7	CC(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC
CACTVS 3.385	COC(=O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O

Name:

methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate

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).