BioLiP

PDB

BioLiP

PDB CCD ID:

QJW

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O7

InChI:

InChI=1S/C11H12N2O7/c12-8(10(14)15)9(11(16)17)20-5-6-3-1-2-4-7(6)13(18)19/h1-4,8-9H,5,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1

InChIKey:

HNODNICZBKOFOC-IUCAKERBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]([CH](OCc1ccccc1[N](=O)=O)C(O)=O)C(O)=O
CACTVS 3.385	N[C@@H]([C@H](OCc1ccccc1[N](=O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O)N(=O)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)COC(C(C(=O)O)N)C(=O)O)N(=O)=O

Name:

(2~{S},3~{S})-2-azanyl-3-[(2-nitrophenyl)methoxy]butanedioic 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).