BioLiP

PDB

BioLiP

PDB CCD ID:

IAN

Number of entries in BioLiP:

Chemical formula:

C9 H13 O4 P

InChI:

InChI=1S/C9H13O4P/c1-12-9(14(10,11)13-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,10,11)/t9-/m1/s1

InChIKey:

YPAATCUNRIAADK-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(OC)C(OC)c1ccccc1
OpenEye OEToolkits 1.7.0	COC(c1ccccc1)P(=O)(O)OC
CACTVS 3.370	CO[C@@H](c1ccccc1)[P](O)(=O)OC
OpenEye OEToolkits 1.7.0	CO[C@@H](c1ccccc1)[P@@](=O)(O)OC
CACTVS 3.370	CO[CH](c1ccccc1)[P](O)(=O)OC

Name:

methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphonate

ZINC:

ZINC000066156781

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).