BioLiP

PDB

BioLiP

PDB CCD ID:

5XW

Number of entries in BioLiP:

Chemical formula:

C7 H9 N O6

InChI:

InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1

InChIKey:

BKMLHLNYNPUNII-RZTYMHDWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	C(C=O)C(/N=C(/CC(=O)O)\C(=O)O)O
CACTVS 3.385	O[C@H](CC=O)N=C(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5	C(C=O)C(N=C(CC(=O)O)C(=O)O)O
CACTVS 3.385	O[CH](CC=O)N=C(CC(O)=O)C(O)=O

Name:

(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic 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).