BioLiP

PDB

BioLiP

PDB CCD ID:

48S

Number of entries in BioLiP:

Chemical formula:

C12 H18 N O5 P

InChI:

InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(8-19(16,17)18)7-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1

InChIKey:

WSGLUPNSGLKEIM-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)[C@@H](CC(=O)N(C)O)CP(=O)(O)O
ACDLabs 12.01	O=P(O)(O)CC(c1ccc(cc1)C)CC(=O)N(O)C
CACTVS 3.385	CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccc(C)cc1
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)C(CC(=O)N(C)O)CP(=O)(O)O
CACTVS 3.385	CN(O)C(=O)C[CH](C[P](O)(O)=O)c1ccc(C)cc1

Name:

[(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid

ZINC:

ZINC000230570987

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).