BioLiP

PDB

BioLiP

PDB CCD ID:

ELP

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O8 P2

InChI:

InChI=1S/C16H20N2O8P2/c1-11-15(19)14(12(8-17-11)10-26-28(23,24)25)9-18-16(2,27(20,21)22)13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3,(H2,20,21,22)(H2,23,24,25)/b18-9+/t16-/m1/s1

InChIKey:

YMGMBGLRDKSMMV-TWIVVOHQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(c2ccccc2)[P](O)(O)=O)c1O
CACTVS 3.341	Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(c2ccccc2)[P](O)(O)=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(c2ccccc2)P(=O)(O)O)O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@](C)(c2ccccc2)P(=O)(O)O)O
ACDLabs 10.04	O=P(O)(O)OCc2cnc(c(O)c2/C=N/C(c1ccccc1)(C)P(=O)(O)O)C

Name:

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

ZINC:

ZINC000038179885

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).