BioLiP

PDB

BioLiP

PDB CCD ID:

3RD

Number of entries in BioLiP:

Chemical formula:

C15 H14 N3 O8 P

InChI:

InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+

InChIKey:

NPBWMMRUXMTIRC-ISLYRVAYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1c(c(c(c(n1)N=Nc2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O
ACDLabs 12.01	O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
OpenEye OEToolkits 1.7.2	Cc1c(c(c(c(n1)/N=N/c2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O
CACTVS 3.370	Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CO[P](O)(O)=O)c(C=O)c1O

Name:

4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid;
FOBISIN101

ChEMBL:

CHEMBL119235

ZINC:

ZINC000004392984

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).