BioLiP

PDB

BioLiP

PDB CCD ID:

E79

Number of entries in BioLiP:

Chemical formula:

C6 H11 N O5

InChI:

InChI=1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/t3-,5-/m1/s1

InChIKey:

JHNXGAXXJGEJGB-NQXXGFSBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CC(O)=O)N[CH](O)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@H](CC(=O)O)N[C@@H](C(=O)O)O
OpenEye OEToolkits 2.0.7	CC(CC(=O)O)NC(C(=O)O)O
CACTVS 3.385	C[C@H](CC(O)=O)N[C@H](O)C(O)=O

Name:

(3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]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).