BioLiP

PDB

BioLiP

PDB CCD ID:

PTX

Number of entries in BioLiP:

Chemical formula:

C7 H11 N4 O5 P S

InChI:

InChI=1S/C7H11N4O5PS/c1-16-11-5(4-2-18-7(8)10-4)6(12)9-3-17(13,14)15/h2H,3H2,1H3,(H2,8,10)(H,9,12)(H2,13,14,15)/b11-5-

InChIKey:

NUSMEMKZJLGCTR-WZUFQYTHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)CNC(=O)C(=N\OC)/c1nc(sc1)N
OpenEye OEToolkits 1.5.0	CO/N=C(/c1csc(n1)N)\C(=O)NCP(=O)(O)O
CACTVS 3.341	CO\N=C(/C(=O)NC[P](O)(O)=O)c1csc(N)n1
OpenEye OEToolkits 1.5.0	CON=C(c1csc(n1)N)C(=O)NCP(=O)(O)O
CACTVS 3.341	CON=C(C(=O)NC[P](O)(O)=O)c1csc(N)n1

Name:

{[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}METHYLPHOSPHONIC ACID

ZINC:

ZINC000038377622

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).