BioLiP

PDB

BioLiP

PDB CCD ID:

X0K

Number of entries in BioLiP:

Chemical formula:

C28 H23 O5 P

InChI:

InChI=1S/C28H23O5P/c29-25(18-33-34(30)31)17-32-16-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29-31H,16-18H2/t25-/m0/s1

InChIKey:

XBSOHNNZYGCRHJ-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@@H](COP(O)O)O
OpenEye OEToolkits 2.0.7	c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COCC(COP(O)O)O
CACTVS 3.385	O[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)COP(O)O
CACTVS 3.385	O[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)COP(O)O

Name:

[(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite

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).