BioLiP

PDB

BioLiP

PDB CCD ID:

U68

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O5

InChI:

InChI=1S/C20H19NO5/c1-13(20(22)26-18-9-6-17(7-10-18)21(23)24)14-3-4-16-12-19(25-2)8-5-15(16)11-14/h3-13,23-24H,1-2H3/t13-/m0/s1

InChIKey:

DDQGDHCOPRIKDU-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc3)N(O)O
OpenEye OEToolkits 2.0.7	CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3ccc(cc3)N(O)O
CACTVS 3.385	COc1ccc2cc(ccc2c1)[CH](C)C(=O)Oc3ccc(cc3)N(O)O

Name:

(4-nitrophenyl) (2~{S})-2-(6-methoxynaphthalen-2-yl)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).