BioLiP

PDB

BioLiP

PDB CCD ID:

2DM

Number of entries in BioLiP:

Chemical formula:

C20 H19 O6 P

InChI:

InChI=1S/C20H19O6P/c21-17(12-26-27(22,23)24)11-25-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21H,10-12H2,(H2,22,23,24)/t17-/m0/s1

InChIKey:

JJGYAQIYOOQCJK-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[CH](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0	c1cc2ccc3ccc(c4c3c2c(c1)cc4)COCC(COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	c1cc2ccc3ccc(c4c3c2c(c1)cc4)COC[C@@H](COP(=O)(O)O)O
ACDLabs 10.04	O=P(O)(O)OCC(O)COCc4ccc2ccc1cccc3c1c2c4cc3
CACTVS 3.341	O[C@@H](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O

Name:

2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPHATE

ZINC:

ZINC000058638407

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).