BioLiP

PDB

BioLiP

PDB CCD ID:

2R1

Number of entries in BioLiP:

Chemical formula:

C6 H9 N O4

InChI:

InChI=1S/C6H9NO4/c7-5(6(9)10)3(1-8)4-2-11-4/h4,8H,1-2,7H2,(H,9,10)/b5-3+/t4-/m0/s1

InChIKey:

YMRVZAJPNVCTTL-MXFQXMHVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(C(O)=O)=C(CO)[CH]1CO1
OpenEye OEToolkits 1.7.6	C1C(O1)C(=C(C(=O)O)N)CO
OpenEye OEToolkits 1.7.6	C1[C@H](O1)/C(=C(\C(=O)O)/N)/CO
CACTVS 3.385	N\C(C(O)=O)=C(CO)\[C@@H]1CO1
ACDLabs 12.01	O=C(O)/C(N)=C(/CO)C1OC1

Name:

(2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid

ZINC:

ZINC000103524206

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).