BioLiP

PDB

BioLiP

PDB CCD ID:

EPC

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O8 P2

InChI:

InChI=1S/C10H16N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3-4,7,13H,5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/b12-4+/t7-/m0/s1

InChIKey:

WCUQNAKNQCJAKL-MNOXCQKJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)P(=O)(O)O)O
CACTVS 3.341	C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04	O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)P(=O)(O)O)C
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@H](C)P(=O)(O)O)O

Name:

(1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID

ZINC:

ZINC000038179888

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).