BioLiP

PDB

BioLiP

PDB CCD ID:

MM7

Number of entries in BioLiP:

Chemical formula:

C13 H19 O7 P

InChI:

InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1

InChIKey:

IYWLAEKOIQXEIN-CYZMBNFOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O
CACTVS 3.370	COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.2	Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.2	Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.370	COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2

Name:

(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol

ZINC:

ZINC000098209182

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).