BioLiP

PDB

BioLiP

PDB CCD ID:

PSZ

Number of entries in BioLiP:

Chemical formula:

C13 H15 N2 O7 P S

InChI:

InChI=1S/C13H15N2O7PS/c1-7-12(16)10(8(3-14-7)5-22-23(19,20)21)4-15-9-2-11(13(17)18)24-6-9/h2-3,6,15-16H,4-5H2,1H3,(H,17,18)(H2,19,20,21)

InChIKey:

SUKBSASAEROGCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(CNc2csc(c2)C(O)=O)c1O
ACDLabs 10.04	O=P(O)(O)OCc1c(c(O)c(nc1)C)CNc2cc(sc2)C(=O)O

Name:

4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID

ZINC:

ZINC000034553600

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).