BioLiP

PDB

BioLiP

PDB CCD ID:

BLP

Number of entries in BioLiP:

Chemical formula:

C17 H20 N5 O9 P

InChI:

InChI=1S/C17H20N5O9P/c1-10-16(24)13(11(6-18-10)9-31-32(28,29)30)7-20-21-15(23)8-19-17(25)12-4-2-3-5-14(12)22(26)27/h2-6,20,24H,7-9H2,1H3,(H,19,25)(H,21,23)(H2,28,29,30)

InChIKey:

AJHNLRARXNOGMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)c1ccccc1C(=O)NCC(=O)NNCc2c(cnc(c2O)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNNC(=O)CNC(=O)c2ccccc2[N+](=O)[O-])O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CNNC(=O)CNC(=O)c2ccccc2[N+]([O-])=O)c1O

Name:

(5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)HYDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE

ZINC:

ZINC000016052081

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).