BioLiP

PDB

BioLiP

PDB CCD ID:

EAY

Number of entries in BioLiP:

Chemical formula:

C7 H7 N O4

InChI:

InChI=1S/C7H7NO4/c8-5-4(6(9)10)2-1-3-12-7(5)11/h1-3,7-8,11H,(H,9,10)/b8-5+/t7-/m1/s1

InChIKey:

UYPQDLOIVBUHNZ-KBUNYLKBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[H]/N=C\1/[C@@H](OC=CC=C1C(=O)O)O
CACTVS 3.385	O[CH]1OC=CC=C(C(O)=O)C1=N
CACTVS 3.385	O[C@@H]1OC=CC=C(C(O)=O)C1=N
ACDLabs 12.01	[N@H]=C1C(C(O)=O)=CC=COC1O
OpenEye OEToolkits 2.0.6	C1=COC(C(=N)C(=C1)C(=O)O)O

Name:

(2R,3E)-2-hydroxy-3-imino-2,3-dihydrooxepine-4-carboxylic 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).