BioLiP

PDB

BioLiP

PDB CCD ID:

KBK

Number of entries in BioLiP:

Chemical formula:

C11 H16 N O7 P

InChI:

InChI=1S/C11H16NO7P/c1-12(14)10(13)7-19-11(20(15,16)17)8-3-5-9(18-2)6-4-8/h3-6,11,14H,7H2,1-2H3,(H2,15,16,17)/t11-/m1/s1

InChIKey:

LUULKKFHGAQKEF-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccc(cc1)[CH](OCC(=O)N(C)O)[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)C(OCC(=O)N(O)C)c1ccc(OC)cc1
OpenEye OEToolkits 1.7.6	CN(C(=O)COC(c1ccc(cc1)OC)P(=O)(O)O)O
CACTVS 3.370	COc1ccc(cc1)[C@H](OCC(=O)N(C)O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6	CN(C(=O)CO[C@@H](c1ccc(cc1)OC)P(=O)(O)O)O

Name:

[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid

ZINC:

ZINC000219081606

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).