BioLiP

PDB

BioLiP

PDB CCD ID:

B4N

Number of entries in BioLiP:

Chemical formula:

C12 H9 N2 O8 P

InChI:

InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)

InChIKey:

MHSVUSZEHNVFKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]
ACDLabs 10.04	[O-][N+](=O)c2ccc(OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)O)cc2
CACTVS 3.341	O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O

Name:

bis(4-nitrophenyl) hydrogen phosphate

ChEMBL:

CHEMBL1231178

DrugBank:

DB07418

ZINC:

ZINC000001529745

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).