BioLiP

PDB

BioLiP

PDB CCD ID:

2D8

Number of entries in BioLiP:

Chemical formula:

C6 H14 N O4 P

InChI:

InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1

InChIKey:

XXVGIEKADYFHOF-WHFBIAKZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N)[P](O)(=O)C[CH](C)C(O)=O
ACDLabs 12.01	O=P(O)(C(N)C)CC(C(=O)O)C
CACTVS 3.385	C[C@@H](N)[P](O)(=O)C[C@H](C)C(O)=O
OpenEye OEToolkits 1.7.6	C[C@@H](CP(=O)([C@@H](C)N)O)C(=O)O
OpenEye OEToolkits 1.7.6	CC(CP(=O)(C(C)N)O)C(=O)O

Name:

(2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid

ChEMBL:

CHEMBL3350233

ZINC:

ZINC000000024584

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).