BioLiP

PDB

BioLiP

PDB CCD ID:

YPE

Number of entries in BioLiP:

Chemical formula:

C24 H19 O5 P

InChI:

InChI=1S/C24H19O5P/c25-15-3-1-5-17-7-9-19-11-12-20-10-8-18(6-2-4-16-29-30(26,27)28)22-14-13-21(17)23(19)24(20)22/h7-14,25H,3-4,15-16H2,(H2,26,27,28)

InChIKey:

QWSXKIZRUZWABW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCOP(=O)(O)O
CACTVS 3.385	OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34
ACDLabs 12.01	O(P(O)(O)=O)CCC#Cc1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO

Name:

4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate

ZINC:

ZINC000584905747

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).