BioLiP

PDB

BioLiP

PDB CCD ID:

MPM

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O8 P2

InChI:

InChI=1S/C12H20N2O8P2/c1-4-12(3,23(16,17)18)14-6-10-9(7-22-24(19,20)21)5-13-8(2)11(10)15/h5-6,15H,4,7H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-6+/t12-/m1/s1

InChIKey:

CFHOMAMSGWRSCJ-CHJAJTDHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[C](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
CACTVS 3.341	CC[C@](C)(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0	CCC(C)(N=Cc1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O
ACDLabs 10.04	O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)(CC)P(=O)(O)O)C
OpenEye OEToolkits 1.5.0	CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O

Name:

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

ZINC:

ZINC000038187910

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).