BioLiP

PDB

BioLiP

PDB CCD ID:

KET

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O9 P

InChI:

InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1

InChIKey:

OEULMZWKJBFRJF-LPQZUGQSSA-O

SMILES:

Software	SMILES
CACTVS 3.341	Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0	Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O
CACTVS 3.341	Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O
ACDLabs 10.04	O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O

Name:

2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID;
PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE

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).