BioLiP

PDB

BioLiP

PDB CCD ID:

A1ER5

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O6

InChI:

InChI=1S/C13H15NO6/c14-9(12(16)17)7-11(15)20-10(13(18)19)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,16,17)(H,18,19)/t9-,10+/m0/s1

InChIKey:

ZOCLFNQPTBJIJH-VHSXEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)O)OC(=O)CC(C(=O)O)N
CACTVS 3.385	N[CH](CC(=O)O[CH](Cc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@H](C(=O)O)OC(=O)C[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CC(=O)O[C@H](Cc1ccccc1)C(O)=O)C(O)=O

Name:

(2~{S})-2-azanyl-4-oxidanylidene-4-[(2~{R})-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]oxy-butanoic acid

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).