BioLiP

PDB

BioLiP

PDB CCD ID:

A1JSP

Number of entries in BioLiP:

Chemical formula:

C21 H15 O8 P

InChI:

InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)/t21-/m0/s1

InChIKey:

QWBZNOKUBXSLRE-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)Oc3cc(ccc3C24c5ccccc5C(=O)O4)OP(=O)(O)O
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)Oc3cc(ccc3[C@]24c5ccccc5C(=O)O4)OP(=O)(O)O
CACTVS 3.385	COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C]24OC(=O)c5ccccc45)c1
CACTVS 3.385	COc1ccc2c(Oc3cc(O[P](O)(O)=O)ccc3[C@@]24OC(=O)c5ccccc45)c1

Name:

[(1~{S})-6'-methoxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

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).